(2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide

C37H38N6O2 — CID 23648239

IUPAC(2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C37H38N6O2/c1-45-30-19-16-28(17-20-30)25-43-35(21-18-26-10-4-2-5-11-26)41-42-36(43)34(23-29-24-39-33-15-9-8-14-31(29)33)40-37(44)32(38)22-27-12-6-3-7-13-27/h2-17,19-20,24,32,34,39H,18,21-23,25,38H2,1H3,(H,40,44)/t32-,34+/m0/s1
InChIKeyMCDRDYFDQCMLIS-UZNNEEJFSA-N
MW598.75 g/mol
LogP5.57
Rot. Bonds13

About (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide

(2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide (PubChem CID 23648239) has the molecular formula C37H38N6O2 and a molecular weight of 598.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide
PubChem CID23648239
Molecular FormulaC37H38N6O2
Molecular Weight598.75 g/mol
Exact Mass598.31
IUPAC Name(2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C37H38N6O2/c1-45-30-19-16-28(17-20-30)25-43-35(21-18-26-10-4-2-5-11-26)41-42-36(43)34(23-29-24-39-33-15-9-8-14-31(29)33)40-37(44)32(38)22-27-12-6-3-7-13-27/h2-17,19-20,24,32,34,39H,18,21-23,25,38H2,1H3,(H,40,44)/t32-,34+/m0/s1
InChIKeyMCDRDYFDQCMLIS-UZNNEEJFSA-N
XLogP5.57
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-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-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide (CID 23648239) is (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide?
The InChIKey is MCDRDYFDQCMLIS-UZNNEEJFSA-N. The full InChI is InChI=1S/C37H38N6O2/c1-45-30-19-16-28(17-20-30)25-43-35(21-18-26-10-4-2-5-11-26)41-42-36(43)34(23-29-24-39-33-15-9-8-14-31(29)33)40-37(44)32(38)22-27-12-6-3-7-13-27/h2-17,19-20,24,32,34,39H,18,21-23,25,38H2,1H3,(H,40,44)/t32-,34+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide?
(2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide has a molecular weight of 598.75 g/mol, XLogP of 5.57, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 23648239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).