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

C34H38N6O — CID 23648240

IUPAC(2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C34H38N6O/c1-2-24-14-16-26(17-15-24)23-40-32(19-18-25-9-4-3-5-10-25)38-39-33(40)31(37-34(41)30-13-8-20-35-30)21-27-22-36-29-12-7-6-11-28(27)29/h3-7,9-12,14-17,22,30-31,35-36H,2,8,13,18-21,23H2,1H3,(H,37,41)/t30-,31+/m0/s1
InChIKeyPBQKDJJUTIMWGR-IOWSJCHKSA-N
MW546.72 g/mol
LogP5.31
Rot. Bonds11

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

(2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 23648240) has the molecular formula C34H38N6O and a molecular weight of 546.72 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID23648240
Molecular FormulaC34H38N6O
Molecular Weight546.72 g/mol
Exact Mass546.31
IUPAC Name(2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C34H38N6O/c1-2-24-14-16-26(17-15-24)23-40-32(19-18-25-9-4-3-5-10-25)38-39-33(40)31(37-34(41)30-13-8-20-35-30)21-27-22-36-29-12-7-6-11-28(27)29/h3-7,9-12,14-17,22,30-31,35-36H,2,8,13,18-21,23H2,1H3,(H,37,41)/t30-,31+/m0/s1
InChIKeyPBQKDJJUTIMWGR-IOWSJCHKSA-N
XLogP5.31
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide (CID 23648240) is (2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide is CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is PBQKDJJUTIMWGR-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H38N6O/c1-2-24-14-16-26(17-15-24)23-40-32(19-18-25-9-4-3-5-10-25)38-39-33(40)31(37-34(41)30-13-8-20-35-30)21-27-22-36-29-12-7-6-11-28(27)29/h3-7,9-12,14-17,22,30-31,35-36H,2,8,13,18-21,23H2,1H3,(H,37,41)/t30-,31+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 546.72 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23648240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).