(3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide

C37H39N7O3 — CID 56659909

IUPAC(3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C37H39N7O3/c38-31(17-25-20-43-34-12-6-3-9-28(25)34)37(47)44-21-29(35(45)39-15-13-23-18-41-32-10-4-1-7-26(23)32)30(22-44)36(46)40-16-14-24-19-42-33-11-5-2-8-27(24)33/h1-12,18-20,29-31,41-43H,13-17,21-22,38H2,(H,39,45)(H,40,46)/t29-,30-,31+/m1/s1
InChIKeyGWMWCKITZLVYEN-OLUZHXLYSA-N
MW629.77 g/mol
LogP3.79
Rot. Bonds11

About (3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 56659909) has the molecular formula C37H39N7O3 and a molecular weight of 629.77 g/mol. Its IUPAC name is (3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
PubChem CID56659909
Molecular FormulaC37H39N7O3
Molecular Weight629.77 g/mol
Exact Mass629.31
IUPAC Name(3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C37H39N7O3/c38-31(17-25-20-43-34-12-6-3-9-28(25)34)37(47)44-21-29(35(45)39-15-13-23-18-41-32-10-4-1-7-26(23)32)30(22-44)36(46)40-16-14-24-19-42-33-11-5-2-8-27(24)33/h1-12,18-20,29-31,41-43H,13-17,21-22,38H2,(H,39,45)(H,40,46)/t29-,30-,31+/m1/s1
InChIKeyGWMWCKITZLVYEN-OLUZHXLYSA-N
XLogP3.79
TPSA151.90 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 53.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 56663377
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
2-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791887
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
1-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109137338
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methylphenyl)ethyl]propanamide
CID 119956073
1-N-benzyl-2-N-[2-(1H-indol-3-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109134996
N-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]acetamide;hydrochloride
CID 119956947
2-amino-1-(2,4-dimethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 114350949
N-[2-(1H-indol-3-yl)ethyl]-4-(methylamino)oxolane-3-carboxamide
CID 66267223

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide (CID 56659909) is (3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of (3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is GWMWCKITZLVYEN-OLUZHXLYSA-N. The full InChI is InChI=1S/C37H39N7O3/c38-31(17-25-20-43-34-12-6-3-9-28(25)34)37(47)44-21-29(35(45)39-15-13-23-18-41-32-10-4-1-7-26(23)32)30(22-44)36(46)40-16-14-24-19-42-33-11-5-2-8-27(24)33/h1-12,18-20,29-31,41-43H,13-17,21-22,38H2,(H,39,45)(H,40,46)/t29-,30-,31+/m1/s1.
What are the key properties of (3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide?
(3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 629.77 g/mol, XLogP of 3.79, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 56659909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).