(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide

C29H32N6O3 — CID 1168447

About (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide

(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 1168447) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
• PubChem CID: 1168447
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
• SMILES: CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cccn2C)c1
• InChI: InChI=1S/C29H32N6O3/c1-20(36)21-10-8-13-23(18-21)35(27(37)19-34-25-15-7-6-14-24(25)31-32-34)28(26-16-9-17-33(26)2)29(38)30-22-11-4-3-5-12-22/h6-10,13-18,22,28H,3-5,11-12,19H2,1-2H3,(H,30,38)/t28-/m1/s1
• InChIKey: DLKMSPUDXKUKLG-MUUNZHRXSA-N
• XLogP: 4.20
• TPSA: 102.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

The IUPAC name of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide (CID 1168447) is (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide.

What is the SMILES notation for (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

The canonical SMILES for (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide is CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cccn2C)c1.

What is the InChIKey of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

The InChIKey is DLKMSPUDXKUKLG-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-20(36)21-10-8-13-23(18-21)35(27(37)19-34-25-15-7-6-14-24(25)31-32-34)28(26-16-9-17-33(26)2)29(38)30-22-11-4-3-5-12-22/h6-10,13-18,22,28H,3-5,11-12,19H2,1-2H3,(H,30,38)/t28-/m1/s1.

What are the key properties of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide?

(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 512.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 1168447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).