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68059-94-9 molecular structure
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(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-{[(2R)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanamido]propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamide

ChemBase ID: 132243
Molecular Formular: C67H84N16O13
Molecular Mass: 1321.48326
Monoisotopic Mass: 1320.64037683
SMILES and InChIs

SMILES:
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1
Canonical SMILES:
OC[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)NCC(=O)N)CCCNC(=N)N)CC(C)C)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H]1CCC(=O)N1)Cc1ccccc1
InChI:
InChI=1S/C67H84N16O13/c1-37(2)28-49(59(89)76-48(18-10-26-71-67(69)70)66(96)83-27-11-19-55(83)65(95)74-35-56(68)86)77-62(92)52(31-40-33-72-45-16-8-6-14-43(40)45)80-61(91)51(30-39-20-22-42(85)23-21-39)79-64(94)54(36-84)82-63(93)53(32-41-34-73-46-17-9-7-15-44(41)46)81-60(90)50(29-38-12-4-3-5-13-38)78-58(88)47-24-25-57(87)75-47/h3-9,12-17,20-23,33-34,37,47-55,72-73,84-85H,10-11,18-19,24-32,35-36H2,1-2H3,(H2,68,86)(H,74,95)(H,75,87)(H,76,89)(H,77,92)(H,78,88)(H,79,94)(H,80,91)(H,81,90)(H,82,93)(H4,69,70,71)/t47-,48+,49+,50-,51+,52-,53-,54+,55+/m1/s1
InChIKey:
NYWIVATZZKIKCF-FKDXDCHSSA-N

Cite this record

CBID:132243 http://www.chembase.cn/molecule-132243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-{[(2R)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanamido]propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamide
IUPAC Traditional name
(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-{[(2R)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanamido]propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamide
Synonyms
[D-pGlu1, D-Phe2, D-Trp3,6]-LH-RH
CAS Number
68059-94-9
MDL Number
MFCD00076582
PubChem SID
162226520
PubChem CID
25078138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25078138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.492937  H Acceptors 16 
H Donor 17  LogD (pH = 5.5) -3.4155343 
LogD (pH = 7.4) -3.1355903  Log P -1.4907758 
Molar Refractivity 360.0548 cm3 Polarizability 137.49776 Å3
Polar Surface Area 459.24 Å2 Rotatable Bonds 33 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
60 expand Show data source
Safety Statements
53-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H360 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L2636 external link
Amino Acid Sequence
D-pGlu-D-Phe-D-Trp-Ser-Tyr-D-Trp-Leu-Arg-Pro-Gly-NH2
Biochem/physiol Actions
Substance P antagonist; inhibits spinal cord vasomotor responses
Sigma Aldrich - L6524 external link
Amino Acid Sequence
D-pGlu-D-Phe-D-Trp-Ser-Tyr-D-Trp-Leu-Arg-Pro-Gly-NH2
Biochem/physiol Actions
Substance P antagonist; inhibits spinal cord vasomotor responses
Linkage
Similar to L 2636, but produced by Sigma.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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