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

C32H36N6O — CID 23648238

IUPAC(2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C32H36N6O/c1-3-23-13-15-25(16-14-23)21-38-30(18-17-24-9-5-4-6-10-24)36-37-31(38)29(35-32(39)22(2)33)19-26-20-34-28-12-8-7-11-27(26)28/h4-16,20,22,29,34H,3,17-19,21,33H2,1-2H3,(H,35,39)/t22-,29+/m0/s1
InChIKeyVLKCIZDYSQANPO-PZGXJGMVSA-N
MW520.68 g/mol
LogP4.90
Rot. Bonds11

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

(2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide (PubChem CID 23648238) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide
PubChem CID23648238
Molecular FormulaC32H36N6O
Molecular Weight520.68 g/mol
Exact Mass520.30
IUPAC Name(2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C32H36N6O/c1-3-23-13-15-25(16-14-23)21-38-30(18-17-24-9-5-4-6-10-24)36-37-31(38)29(35-32(39)22(2)33)19-26-20-34-28-12-8-7-11-27(26)28/h4-16,20,22,29,34H,3,17-19,21,33H2,1-2H3,(H,35,39)/t22-,29+/m0/s1
InChIKeyVLKCIZDYSQANPO-PZGXJGMVSA-N
XLogP4.90
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide (CID 23648238) is (2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide is CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N)cc1.
What is the InChIKey of (2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide?
The InChIKey is VLKCIZDYSQANPO-PZGXJGMVSA-N. The full InChI is InChI=1S/C32H36N6O/c1-3-23-13-15-25(16-14-23)21-38-30(18-17-24-9-5-4-6-10-24)36-37-31(38)29(35-32(39)22(2)33)19-26-20-34-28-12-8-7-11-27(26)28/h4-16,20,22,29,34H,3,17-19,21,33H2,1-2H3,(H,35,39)/t22-,29+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide?
(2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide has a molecular weight of 520.68 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 23648238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).