N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

C28H32ClN5O4 — CID 59655036

About N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide

N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 59655036) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
• PubChem CID: 59655036
• Molecular Formula: C28H32ClN5O4
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
• SMILES: Cc1cc(C(=O)NC(CCC(=O)N2CC[C@@H](O)C2)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C28H32ClN5O4/c1-17-14-18(4-6-21(17)28(38)33-11-2-3-12-33)27(37)32-23(8-9-25(36)34-13-10-20(35)16-34)26-30-22-7-5-19(29)15-24(22)31-26/h4-7,14-15,20,23,35H,2-3,8-13,16H2,1H3,(H,30,31)(H,32,37)/t20-,23?/m1/s1
• InChIKey: ITJUFWZBOPTSDQ-PPUHSXQSSA-N
• XLogP: 3.61
• TPSA: 118.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

The IUPAC name of N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide (CID 59655036) is N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide.

What is the SMILES notation for N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

The canonical SMILES for N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is Cc1cc(C(=O)NC(CCC(=O)N2CC[C@@H](O)C2)c2nc3ccc(Cl)cc3[nH]2)ccc1C(=O)N1CCCC1.

What is the InChIKey of N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

The InChIKey is ITJUFWZBOPTSDQ-PPUHSXQSSA-N. The full InChI is InChI=1S/C28H32ClN5O4/c1-17-14-18(4-6-21(17)28(38)33-11-2-3-12-33)27(37)32-23(8-9-25(36)34-13-10-20(35)16-34)26-30-22-7-5-19(29)15-24(22)31-26/h4-7,14-15,20,23,35H,2-3,8-13,16H2,1H3,(H,30,31)(H,32,37)/t20-,23?/m1/s1.

What are the key properties of N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide?

N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 538.05 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-chloro-1H-benzimidazol-2-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 59655036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).