(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid

C24H25ClN4O4 — CID 59737124

About (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid

(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid (PubChem CID 59737124) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
• PubChem CID: 59737124
• Molecular Formula: C24H25ClN4O4
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.16
• IUPAC Name: (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
• SMILES: Cc1cc(C(=O)N[C@@H](CCC(=O)O)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C24H25ClN4O4/c1-14-12-15(4-6-17(14)24(33)29-10-2-3-11-29)23(32)28-19(8-9-21(30)31)22-26-18-7-5-16(25)13-20(18)27-22/h4-7,12-13,19H,2-3,8-11H2,1H3,(H,26,27)(H,28,32)(H,30,31)/t19-/m0/s1
• InChIKey: VPHZIHYNGLQCGK-IBGZPJMESA-N
• XLogP: 4.10
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?

The IUPAC name of (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid (CID 59737124) is (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid.

What is the SMILES notation for (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?

The canonical SMILES for (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid is Cc1cc(C(=O)N[C@@H](CCC(=O)O)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1.

What is the InChIKey of (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?

The InChIKey is VPHZIHYNGLQCGK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-14-12-15(4-6-17(14)24(33)29-10-2-3-11-29)23(32)28-19(8-9-21(30)31)22-26-18-7-5-16(25)13-20(18)27-22/h4-7,12-13,19H,2-3,8-11H2,1H3,(H,26,27)(H,28,32)(H,30,31)/t19-/m0/s1.

What are the key properties of (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid?

(4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid has a molecular weight of 468.94 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(6-chloro-1H-benzimidazol-2-yl)-4-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 59737124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).