N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

C27H32ClN5O3 — CID 59737140

About N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 59737140) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
• PubChem CID: 59737140
• Molecular Formula: C27H32ClN5O3
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.22
• IUPAC Name: N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
• SMILES: CC(=O)NCCCC[C@H](NC(=O)c1ccc(C(=O)N2CCCC2)c(C)c1)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C27H32ClN5O3/c1-17-15-19(8-10-21(17)27(36)33-13-5-6-14-33)26(35)32-23(7-3-4-12-29-18(2)34)25-30-22-11-9-20(28)16-24(22)31-25/h8-11,15-16,23H,3-7,12-14H2,1-2H3,(H,29,34)(H,30,31)(H,32,35)/t23-/m0/s1
• InChIKey: TXUANIHJQFFTLJ-QHCPKHFHSA-N
• XLogP: 4.54
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

The IUPAC name of N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (CID 59737140) is N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.

What is the SMILES notation for N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

The canonical SMILES for N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is CC(=O)NCCCC[C@H](NC(=O)c1ccc(C(=O)N2CCCC2)c(C)c1)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

The InChIKey is TXUANIHJQFFTLJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-17-15-19(8-10-21(17)27(36)33-13-5-6-14-33)26(35)32-23(7-3-4-12-29-18(2)34)25-30-22-11-9-20(28)16-24(22)31-25/h8-11,15-16,23H,3-7,12-14H2,1-2H3,(H,29,34)(H,30,31)(H,32,35)/t23-/m0/s1.

What are the key properties of N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 510.04 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-5-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)pentyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 59737140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).