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

C35H37N7O3 — CID 162663004

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

2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide (PubChem CID 162663004) has the molecular formula C35H37N7O3 and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide
• PubChem CID: 162663004
• Molecular Formula: C35H37N7O3
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.30
• IUPAC Name: 2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide
• SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C)(C)C#N)cc1
• InChI: InChI=1S/C35H37N7O3/c1-35(2,23-36)34(44)38-21-32(43)39-30(19-26-20-37-29-12-8-7-11-28(26)29)33-41-40-31(18-15-24-9-5-4-6-10-24)42(33)22-25-13-16-27(45-3)17-14-25/h4-14,16-17,20,30,37H,15,18-19,21-22H2,1-3H3,(H,38,44)(H,39,43)/t30-/m1/s1
• InChIKey: CZPINRJJFJMFSQ-SSEXGKCCSA-N
• XLogP: 4.67
• TPSA: 137.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide?

The IUPAC name of 2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide (CID 162663004) is 2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide.

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

The canonical SMILES for 2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C)(C)C#N)cc1.

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

The InChIKey is CZPINRJJFJMFSQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H37N7O3/c1-35(2,23-36)34(44)38-21-32(43)39-30(19-26-20-37-29-12-8-7-11-28(26)29)33-41-40-31(18-15-24-9-5-4-6-10-24)42(33)22-25-13-16-27(45-3)17-14-25/h4-14,16-17,20,30,37H,15,18-19,21-22H2,1-3H3,(H,38,44)(H,39,43)/t30-/m1/s1.

What are the key properties of 2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide?

2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide has a molecular weight of 603.73 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 162663004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).