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

C34H39N7O — CID 69337166

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

(4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide (PubChem CID 69337166) has the molecular formula C34H39N7O and a molecular weight of 561.73 g/mol. Its IUPAC name is (4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide
• PubChem CID: 69337166
• Molecular Formula: C34H39N7O
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.32
• IUPAC Name: (4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide
• SMILES: CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCNCN2)cc1
• InChI: InChI=1S/C34H39N7O/c1-2-24-12-14-26(15-13-24)22-41-32(17-16-25-8-4-3-5-9-25)39-40-33(41)31(38-34(42)30-18-19-35-23-37-30)20-27-21-36-29-11-7-6-10-28(27)29/h3-15,21,30-31,35-37H,2,16-20,22-23H2,1H3,(H,38,42)/t30-,31+/m0/s1
• InChIKey: KTGSYNOFQPPYJJ-IOWSJCHKSA-N
• XLogP: 4.46
• TPSA: 99.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide?

The IUPAC name of (4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide (CID 69337166) is (4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide.

What is the SMILES notation for (4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide?

The canonical SMILES for (4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide is CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCNCN2)cc1.

What is the InChIKey of (4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide?

The InChIKey is KTGSYNOFQPPYJJ-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H39N7O/c1-2-24-12-14-26(15-13-24)22-41-32(17-16-25-8-4-3-5-9-25)39-40-33(41)31(38-34(42)30-18-19-35-23-37-30)20-27-21-36-29-11-7-6-10-28(27)29/h3-15,21,30-31,35-37H,2,16-20,22-23H2,1H3,(H,38,42)/t30-,31+/m0/s1.

What are the key properties of (4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide?

(4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide has a molecular weight of 561.73 g/mol, XLogP of 4.46, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 69337166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).