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

C35H40N6O2 — CID 59554608

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

(2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 59554608) has the molecular formula C35H40N6O2 and a molecular weight of 576.75 g/mol. Its IUPAC name is (2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide
• PubChem CID: 59554608
• Molecular Formula: C35H40N6O2
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.32
• IUPAC Name: (2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCC[C@H]2N)cc1
• InChI: InChI=1S/C35H40N6O2/c1-43-27-18-15-25(16-19-27)23-41-33(20-17-24-9-3-2-4-10-24)39-40-34(41)32(38-35(42)29-12-5-7-13-30(29)36)21-26-22-37-31-14-8-6-11-28(26)31/h2-4,6,8-11,14-16,18-19,22,29-30,32,37H,5,7,12-13,17,20-21,23,36H2,1H3,(H,38,42)/t29?,30-,32-/m1/s1
• InChIKey: JGBKLYUGHRBEQN-SUKZRIKVSA-N
• XLogP: 5.52
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide (CID 59554608) is (2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for (2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCC[C@H]2N)cc1.

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

The InChIKey is JGBKLYUGHRBEQN-SUKZRIKVSA-N. The full InChI is InChI=1S/C35H40N6O2/c1-43-27-18-15-25(16-19-27)23-41-33(20-17-24-9-3-2-4-10-24)39-40-34(41)32(38-35(42)29-12-5-7-13-30(29)36)21-26-22-37-31-14-8-6-11-28(26)31/h2-4,6,8-11,14-16,18-19,22,29-30,32,37H,5,7,12-13,17,20-21,23,36H2,1H3,(H,38,42)/t29?,30-,32-/m1/s1.

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

(2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 576.75 g/mol, XLogP of 5.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59554608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).