(2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid

C27H30ClF3N2O6S — CID 130402046

About (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid

(2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid (PubChem CID 130402046) has the molecular formula C27H30ClF3N2O6S and a molecular weight of 603.06 g/mol. Its IUPAC name is (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid
• PubChem CID: 130402046
• Molecular Formula: C27H30ClF3N2O6S
• Molecular Weight: 603.06 g/mol
• Exact Mass: 602.15
• IUPAC Name: (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NCC1(O)C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2)C(=O)O
• InChI: InChI=1S/C27H30ClF3N2O6S/c1-13(2)24(26(35)36)32-12-27(37)15-4-5-16(27)9-18(8-15)40(38,39)22-7-14(3-6-19(22)28)25(34)33-17-10-20(29)23(31)21(30)11-17/h3,6-7,10-11,13,15-16,18,24,32,37H,4-5,8-9,12H2,1-2H3,(H,33,34)(H,35,36)/t15?,16?,18?,24-,27?/m0/s1
• InChIKey: CDQDRIONDXUMGU-ZVEKELPQSA-N
• XLogP: 4.40
• TPSA: 132.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.06
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid (CID 130402046) is (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCC1(O)C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2)C(=O)O.

What is the InChIKey of (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid?

The InChIKey is CDQDRIONDXUMGU-ZVEKELPQSA-N. The full InChI is InChI=1S/C27H30ClF3N2O6S/c1-13(2)24(26(35)36)32-12-27(37)15-4-5-16(27)9-18(8-15)40(38,39)22-7-14(3-6-19(22)28)25(34)33-17-10-20(29)23(31)21(30)11-17/h3,6-7,10-11,13,15-16,18,24,32,37H,4-5,8-9,12H2,1-2H3,(H,33,34)(H,35,36)/t15?,16?,18?,24-,27?/m0/s1.

What are the key properties of (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid?

(2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid has a molecular weight of 603.06 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 130402046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).