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90954-53-3 molecular structure
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ChemBase ID: 103851
Molecular Formular: C163H267N51O49S2
Molecular Mass: 3789.30638
Monoisotopic Mass: 3786.94101618
SMILES and InChIs

SMILES:
C[C@H](N)C(=O)N[C@H]1C(=O)N[C@H](C(=O)N[C@H]([C@H](O)C)C(=O)N[C@H](C(=O)N[C@H]([C@H](O)C)C(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H](C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc2ccccc2)C)Cc2ccccc2)C)Cc2cnc[nH]2)CSSC1)C)CC(=O)O
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)C)CCCCN)CO)C(C)C)CC(=O)N)[C@H](O)C)C(C)C)Cc1ccccc1)CC(=O)N)CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)[C@H](O)C)C)[C@H](O)C)Cc1[nH]cnc1)CCCNC(=N)N)CC(C)C)C)CC(C)C)CC(C)C)CO)CCCNC(=N)N)CO
InChI:
InChI=1S/C163H267N51O49S2/c1-73(2)52-97(186-116(226)65-179-131(233)82(18)183-139(241)98(53-74(3)4)193-137(239)94(44-35-49-176-162(171)172)188-142(244)101(57-91-62-175-72-182-91)199-159(261)128(88(24)221)213-156(258)123(79(13)14)207-151(253)110-71-265-264-70-109(203-130(232)81(17)166)150(252)198-105(61-119(229)230)147(249)211-125(85(21)218)157(259)185-84(20)133(235)210-126(86(22)219)160(262)204-110)140(242)194-99(54-75(5)6)141(243)202-108(69-217)149(251)190-95(45-36-50-177-163(173)174)138(240)201-106(67-215)134(236)180-63-115(225)178-64-118(228)205-121(77(9)10)155(257)208-122(78(11)12)154(256)191-93(43-32-34-48-165)136(238)196-102(58-112(167)222)144(246)197-103(59-113(168)223)143(245)195-100(56-90-40-29-26-30-41-90)145(247)209-124(80(15)16)161(263)214-51-37-46-111(214)152(254)212-127(87(23)220)158(260)200-104(60-114(169)224)146(248)206-120(76(7)8)153(255)181-66-117(227)187-107(68-216)148(250)189-92(42-31-33-47-164)135(237)184-83(19)132(234)192-96(129(170)231)55-89-38-27-25-28-39-89/h25-30,38-41,62,72-88,92-111,120-128,215-221H,31-37,42-61,63-71,164-166H2,1-24H3,(H2,167,222)(H2,168,223)(H2,169,224)(H2,170,231)(H,175,182)(H,178,225)(H,179,233)(H,180,236)(H,181,255)(H,183,241)(H,184,237)(H,185,259)(H,186,226)(H,187,227)(H,188,244)(H,189,250)(H,190,251)(H,191,256)(H,192,234)(H,193,239)(H,194,242)(H,195,245)(H,196,238)(H,197,246)(H,198,252)(H,199,261)(H,200,260)(H,201,240)(H,202,243)(H,203,232)(H,204,262)(H,205,228)(H,206,248)(H,207,253)(H,208,257)(H,209,247)(H,210,235)(H,211,249)(H,212,254)(H,213,258)(H,229,230)(H4,171,172,176)(H4,173,174,177)/t81-,82-,83-,84-,85+,86+,87+,88+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-,125-,126-,127-,128-/m0/s1
InChIKey:
JMJJWZFCOWFIBU-XJVRLEFXSA-N

Cite this record

CBID:103851 http://www.chembase.cn/molecule-103851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
α-CGRP [human]
CGRP-I [human]
Ala-Cys-Asp-Thr-Ala-Thr-Cys-Val-Thr-His-Arg-Leu-Ala-Gly-Leu-Leu-Ser-Arg-Ser-Gly-Gly-Val-Val-Lys-Lys-Asn-Asn-Phe-Val-Pro-Thr-Asn-Val-Gly-Ser-Lys-Ala-Phe-NH2
CALCITONIN GENE RELATED PEPTIDE
CAS Number
90954-53-3
PubChem SID
162090989
PubChem CID
44563440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02153082 external link Add to cart Please log in.
Data Source Data ID
PubChem 44563440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4090168  H Acceptors 59 
H Donor 57  LogD (pH = 5.5) -38.004612 
LogD (pH = 7.4) -35.001442  Log P -26.871452 
Molar Refractivity 960.9804 cm3 Polarizability 368.96774 Å3
Polar Surface Area 1620.62 Å2 Rotatable Bonds 110 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02153082 external link
Species: Human Contains a disulfide bond between Cys and Cys7

REFERENCES

REFERENCES

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  • • Morris, H.R. et al., Nature, 308: 746, (1984).
  • • Le Greves, P., et al., Eur. J. Pharmac. , 115: 309, (1985).
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PATENTS

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