(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

C31H35N5O4 — CID 1155852

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 1155852) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 1155852
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C)c2)cc1OC
• InChI: InChI=1S/C31H35N5O4/c1-21-10-9-13-24(18-21)36(29(37)20-35-26-15-8-7-14-25(26)33-34-35)30(31(38)32-23-11-5-4-6-12-23)22-16-17-27(39-2)28(19-22)40-3/h7-10,13-19,23,30H,4-6,11-12,20H2,1-3H3,(H,32,38)/t30-/m0/s1
• InChIKey: YYHIVZOASWJMEH-PMERELPUSA-N
• XLogP: 4.98
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (CID 1155852) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C)c2)cc1OC.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is YYHIVZOASWJMEH-PMERELPUSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-21-10-9-13-24(18-21)36(29(37)20-35-26-15-8-7-14-25(26)33-34-35)30(31(38)32-23-11-5-4-6-12-23)22-16-17-27(39-2)28(19-22)40-3/h7-10,13-19,23,30H,4-6,11-12,20H2,1-3H3,(H,32,38)/t30-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1155852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).