(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide

C37H41N7O6 — CID 102157428

IUPAC(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NC(=O)CN1Cc2[nH]c3ccccc3c2C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C37H41N7O6/c38-27(17-22-7-2-1-3-8-22)34(47)42-33(46)21-43-20-31-26(25-9-4-5-10-29(25)40-31)19-30(37(43)50)41-35(48)32-11-6-16-44(32)36(49)28(39)18-23-12-14-24(45)15-13-23/h1-5,7-10,12-15,27-28,30,32,40,45H,6,11,16-21,38-39H2,(H,41,48)(H,42,46,47)/t27-,28-,30-,32-/m0/s1
InChIKeyLMDQBCCQCUVRFG-JMECZCOQSA-N
MW679.78 g/mol
LogP1.02
Rot. Bonds10

About (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide (PubChem CID 102157428) has the molecular formula C37H41N7O6 and a molecular weight of 679.78 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide
PubChem CID102157428
Molecular FormulaC37H41N7O6
Molecular Weight679.78 g/mol
Exact Mass679.31
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NC(=O)CN1Cc2[nH]c3ccccc3c2C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C37H41N7O6/c38-27(17-22-7-2-1-3-8-22)34(47)42-33(46)21-43-20-31-26(25-9-4-5-10-29(25)40-31)19-30(37(43)50)41-35(48)32-11-6-16-44(32)36(49)28(39)18-23-12-14-24(45)15-13-23/h1-5,7-10,12-15,27-28,30,32,40,45H,6,11,16-21,38-39H2,(H,41,48)(H,42,46,47)/t27-,28-,30-,32-/m0/s1
InChIKeyLMDQBCCQCUVRFG-JMECZCOQSA-N
XLogP1.02
TPSA203.95 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(4R)-2-[2-[[4-[[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 46880892
2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetic acid
CID 44581439
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 59512072
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232121
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 75023387
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19949514
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 25104568

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide (CID 102157428) is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide is N[C@@H](Cc1ccccc1)C(=O)NC(=O)CN1Cc2[nH]c3ccccc3c2C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is LMDQBCCQCUVRFG-JMECZCOQSA-N. The full InChI is InChI=1S/C37H41N7O6/c38-27(17-22-7-2-1-3-8-22)34(47)42-33(46)21-43-20-31-26(25-9-4-5-10-29(25)40-31)19-30(37(43)50)41-35(48)32-11-6-16-44(32)36(49)28(39)18-23-12-14-24(45)15-13-23/h1-5,7-10,12-15,27-28,30,32,40,45H,6,11,16-21,38-39H2,(H,41,48)(H,42,46,47)/t27-,28-,30-,32-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 679.78 g/mol, XLogP of 1.02, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(4S)-2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102157428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).