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38234-21-8 molecular structure
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1-[5-carbamimidamido-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamido)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

ChemBase ID: 103806
Molecular Formular: C55H76N16O12
Molecular Mass: 1153.29194
Monoisotopic Mass: 1152.58286195
SMILES and InChIs

SMILES:
CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
Canonical SMILES:
CCNC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)CO)CC(C)C)CCCNC(=N)N
InChI:
InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)
InChIKey:
DGCPIBPDYFLAAX-UHFFFAOYSA-N

Cite this record

CBID:103806 http://www.chembase.cn/molecule-103806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-carbamimidamido-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamido)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
IUPAC Traditional name
1-[5-carbamimidamido-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamido)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
Synonyms
pyroGlu-His-Trp-Ser-Tyr-Gly-Leu-Arg-Pro-NH-ethyl
[Des-Gly10]-LH-RH Ethylamide
CAS Number
38234-21-8
PubChem SID
162090458
PubChem CID
13385653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02152916 external link Add to cart Please log in.
Data Source Data ID
PubChem 13385653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.489457  H Acceptors 16 
H Donor 16  LogD (pH = 5.5) -7.007787 
LogD (pH = 7.4) -6.260628  Log P -4.562562 
Molar Refractivity 309.6399 cm3 Polarizability 116.5837 Å3
Polar Surface Area 429.04 Å2 Rotatable Bonds 30 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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