(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide

C36H43N5O6S — CID 157167623

About (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide

(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide (PubChem CID 157167623) has the molecular formula C36H43N5O6S and a molecular weight of 673.84 g/mol. Its IUPAC name is (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide.

Molecular Properties

• Compound Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
• PubChem CID: 157167623
• Molecular Formula: C36H43N5O6S
• Molecular Weight: 673.84 g/mol
• Exact Mass: 673.29
• IUPAC Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1cccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1
• InChI: InChI=1S/C36H43N5O6S/c1-23-5-11-30(48(45,46)41-13-15-47-16-14-41)21-31(23)27-4-2-3-25(17-27)18-28(19-34(42)26-8-6-24(22-37)7-9-26)35(43)38-29-10-12-32-33(20-29)40-36(44)39-32/h2-5,10-12,17,20-21,24,26,28H,6-9,13-16,18-19,22,37H2,1H3,(H,38,43)(H2,39,40,44)/t24?,26?,28-/m1/s1
• InChIKey: ANCDILLIVSMUHK-SKGNGKIFSA-N
• XLogP: 4.37
• TPSA: 167.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.84
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?

The IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide (CID 157167623) is (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide.

What is the SMILES notation for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?

The canonical SMILES for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1cccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1.

What is the InChIKey of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?

The InChIKey is ANCDILLIVSMUHK-SKGNGKIFSA-N. The full InChI is InChI=1S/C36H43N5O6S/c1-23-5-11-30(48(45,46)41-13-15-47-16-14-41)21-31(23)27-4-2-3-25(17-27)18-28(19-34(42)26-8-6-24(22-37)7-9-26)35(43)38-29-10-12-32-33(20-29)40-36(44)39-32/h2-5,10-12,17,20-21,24,26,28H,6-9,13-16,18-19,22,37H2,1H3,(H,38,43)(H2,39,40,44)/t24?,26?,28-/m1/s1.

What are the key properties of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide?

(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide has a molecular weight of 673.84 g/mol, XLogP of 4.37, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-methyl-5-morpholin-4-ylsulfonylphenyl)phenyl]methyl]-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide is sourced from PubChem (CID 157167623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).