cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide

C36H42N6O5 — CID 24906019

IUPACcis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C36H42N6O5/c37-28(18-23-14-16-25(43)17-15-23)35(46)40-30-13-7-5-11-27(30)34(45)42-32(20-24-21-39-29-12-6-4-10-26(24)29)36(47)41-31(33(38)44)19-22-8-2-1-3-9-22/h1-4,6,8-10,12,14-17,21,27-28,30-32,39,43H,5,7,11,13,18-20,37H2,(H2,38,44)(H,40,46)(H,41,47)(H,42,45)/t27-,28-,30+,31-,32-/m0/s1
InChIKeyWCEMFCFLRANOGP-LMHKMPGVSA-N
MW638.77 g/mol
LogP2.36
Rot. Bonds13

About cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide

cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide (PubChem CID 24906019) has the molecular formula C36H42N6O5 and a molecular weight of 638.77 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
PubChem CID24906019
Molecular FormulaC36H42N6O5
Molecular Weight638.77 g/mol
Exact Mass638.32
IUPAC Namecis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C36H42N6O5/c37-28(18-23-14-16-25(43)17-15-23)35(46)40-30-13-7-5-11-27(30)34(45)42-32(20-24-21-39-29-12-6-4-10-26(24)29)36(47)41-31(33(38)44)19-22-8-2-1-3-9-22/h1-4,6,8-10,12,14-17,21,27-28,30-32,39,43H,5,7,11,13,18-20,37H2,(H2,38,44)(H,40,46)(H,41,47)(H,42,45)/t27-,28-,30+,31-,32-/m0/s1
InChIKeyWCEMFCFLRANOGP-LMHKMPGVSA-N
XLogP2.36
TPSA192.43 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 52.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

trans-(1S,2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide
CID 24906157
cis-(1R,2S)-N-[(2S)-1-[[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide
CID 53320159
cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide
CID 51350681
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 11846889
1-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 10282106
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949498
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 70171367
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 22610841
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide
CID 10395603
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949579
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10284031
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10212859

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide (CID 24906019) is cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is WCEMFCFLRANOGP-LMHKMPGVSA-N. The full InChI is InChI=1S/C36H42N6O5/c37-28(18-23-14-16-25(43)17-15-23)35(46)40-30-13-7-5-11-27(30)34(45)42-32(20-24-21-39-29-12-6-4-10-26(24)29)36(47)41-31(33(38)44)19-22-8-2-1-3-9-22/h1-4,6,8-10,12,14-17,21,27-28,30-32,39,43H,5,7,11,13,18-20,37H2,(H2,38,44)(H,40,46)(H,41,47)(H,42,45)/t27-,28-,30+,31-,32-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 638.77 g/mol, XLogP of 2.36, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 24906019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).