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

C31H36N6O2 — CID 58965078

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

(2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide (PubChem CID 58965078) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide
• PubChem CID: 58965078
• Molecular Formula: C31H36N6O2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.29
• IUPAC Name: (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide
• SMILES: COc1ccc(CN2C(CCc3ccccc3)N=NC2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N)cc1
• InChI: InChI=1S/C31H36N6O2/c1-21(32)31(38)34-28(18-24-19-33-27-11-7-6-10-26(24)27)30-36-35-29(17-14-22-8-4-3-5-9-22)37(30)20-23-12-15-25(39-2)16-13-23/h3-13,15-16,19,21,28-30,33H,14,17-18,20,32H2,1-2H3,(H,34,38)/t21-,28+,29?,30?/m0/s1
• InChIKey: ZXYFTWOPFHLQMR-BWMVRGCASA-N
• XLogP: 4.80
• TPSA: 108.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide (CID 58965078) is (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide.

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

The canonical SMILES for (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide is COc1ccc(CN2C(CCc3ccccc3)N=NC2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N)cc1.

What is the InChIKey of (2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide?

The InChIKey is ZXYFTWOPFHLQMR-BWMVRGCASA-N. The full InChI is InChI=1S/C31H36N6O2/c1-21(32)31(38)34-28(18-24-19-33-27-11-7-6-10-26(24)27)30-36-35-29(17-14-22-8-4-3-5-9-22)37(30)20-23-12-15-25(39-2)16-13-23/h3-13,15-16,19,21,28-30,33H,14,17-18,20,32H2,1-2H3,(H,34,38)/t21-,28+,29?,30?/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)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide?

(2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide has a molecular weight of 524.67 g/mol, XLogP of 4.80, 11 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)-3,5-dihydro-1,2,4-triazol-3-yl]ethyl]propanamide is sourced from PubChem (CID 58965078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).