(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide

C35H38N8O5 — CID 44576255

IUPAC(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESNC(=O)CNC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C35H38N8O5/c36-26(15-22-17-38-27-12-6-4-10-24(22)27)33(46)42-29(14-21-8-2-1-3-9-21)35(48)43-30(34(47)41-20-32(45)40-19-31(37)44)16-23-18-39-28-13-7-5-11-25(23)28/h1-13,17-18,26,29-30,38-39H,14-16,19-20,36H2,(H2,37,44)(H,40,45)(H,41,47)(H,42,46)(H,43,48)/t26-,29+,30-/m1/s1
InChIKeyWIJADCOBFJYNSF-JJZPZGAKSA-N
MW650.74 g/mol
LogP0.69
Rot. Bonds15

About (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide

(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 44576255) has the molecular formula C35H38N8O5 and a molecular weight of 650.74 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
PubChem CID44576255
Molecular FormulaC35H38N8O5
Molecular Weight650.74 g/mol
Exact Mass650.30
IUPAC Name(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESNC(=O)CNC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C35H38N8O5/c36-26(15-22-17-38-27-12-6-4-10-24(22)27)33(46)42-29(14-21-8-2-1-3-9-21)35(48)43-30(34(47)41-20-32(45)40-19-31(37)44)16-23-18-39-28-13-7-5-11-25(23)28/h1-13,17-18,26,29-30,38-39H,14-16,19-20,36H2,(H2,37,44)(H,40,45)(H,41,47)(H,42,46)(H,43,48)/t26-,29+,30-/m1/s1
InChIKeyWIJADCOBFJYNSF-JJZPZGAKSA-N
XLogP0.69
TPSA217.09 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 50.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide (CID 44576255) is (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide is NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The InChIKey is WIJADCOBFJYNSF-JJZPZGAKSA-N. The full InChI is InChI=1S/C35H38N8O5/c36-26(15-22-17-38-27-12-6-4-10-24(22)27)33(46)42-29(14-21-8-2-1-3-9-21)35(48)43-30(34(47)41-20-32(45)40-19-31(37)44)16-23-18-39-28-13-7-5-11-25(23)28/h1-13,17-18,26,29-30,38-39H,14-16,19-20,36H2,(H2,37,44)(H,40,45)(H,41,47)(H,42,46)(H,43,48)/t26-,29+,30-/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide?
(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 650.74 g/mol, XLogP of 0.69, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 44576255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).