[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid

C27H30F3N3O6S — CID 69039154

About [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid

[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid (PubChem CID 69039154) has the molecular formula C27H30F3N3O6S and a molecular weight of 581.61 g/mol. Its IUPAC name is [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid
• PubChem CID: 69039154
• Molecular Formula: C27H30F3N3O6S
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.18
• IUPAC Name: [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C27H30F3N3O6S/c1-32(26(36)37)20-10-11-23(18(15-20)16-40(38,39)21-8-3-2-4-9-21)33-13-12-22(25(33)35)31-24(34)17-6-5-7-19(14-17)27(28,29)30/h2-9,14,18,20,22-23H,10-13,15-16H2,1H3,(H,31,34)(H,36,37)/t18-,20+,22-,23-/m0/s1
• InChIKey: HEGOJGYVXNHTTM-NKRSRWBGSA-N
• XLogP: 3.66
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid?

The IUPAC name of [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid (CID 69039154) is [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid.

What is the SMILES notation for [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid?

The canonical SMILES for [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid is CN(C(=O)O)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid?

The InChIKey is HEGOJGYVXNHTTM-NKRSRWBGSA-N. The full InChI is InChI=1S/C27H30F3N3O6S/c1-32(26(36)37)20-10-11-23(18(15-20)16-40(38,39)21-8-3-2-4-9-21)33-13-12-22(25(33)35)31-24(34)17-6-5-7-19(14-17)27(28,29)30/h2-9,14,18,20,22-23H,10-13,15-16H2,1H3,(H,31,34)(H,36,37)/t18-,20+,22-,23-/m0/s1.

What are the key properties of [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid?

[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid has a molecular weight of 581.61 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 69039154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).