2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C42H46N4O4S — CID 91069099

About 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 91069099) has the molecular formula C42H46N4O4S and a molecular weight of 702.92 g/mol. Its IUPAC name is 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 91069099
• Molecular Formula: C42H46N4O4S
• Molecular Weight: 702.92 g/mol
• Exact Mass: 702.32
• IUPAC Name: 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(C(=O)NC(CSC(=O)C3(N)CCCCC3)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C42H46N4O4S/c1-3-12-37-45-38-28(2)23-32(25-36(38)46(37)26-30-17-19-31(20-18-30)34-15-8-9-16-35(34)40(48)49)39(47)44-33(24-29-13-6-4-7-14-29)27-51-41(50)42(43)21-10-5-11-22-42/h4,6-9,13-20,23,25,33H,3,5,10-12,21-22,24,26-27,43H2,1-2H3,(H,44,47)(H,48,49)
• InChIKey: WLBVQMBGWQUIDS-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 127.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.92
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 91069099) is 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NC(CSC(=O)C3(N)CCCCC3)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is WLBVQMBGWQUIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O4S/c1-3-12-37-45-38-28(2)23-32(25-36(38)46(37)26-30-17-19-31(20-18-30)34-15-8-9-16-35(34)40(48)49)39(47)44-33(24-29-13-6-4-7-14-29)27-51-41(50)42(43)21-10-5-11-22-42/h4,6-9,13-20,23,25,33H,3,5,10-12,21-22,24,26-27,43H2,1-2H3,(H,44,47)(H,48,49).

What are the key properties of 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 702.92 g/mol, XLogP of 7.97, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[1-(1-aminocyclohexanecarbonyl)sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 91069099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).