methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate

C28H30ClF3N2O7S — CID 157147604

About methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate

methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate (PubChem CID 157147604) has the molecular formula C28H30ClF3N2O7S and a molecular weight of 631.07 g/mol. Its IUPAC name is methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate
• PubChem CID: 157147604
• Molecular Formula: C28H30ClF3N2O7S
• Molecular Weight: 631.07 g/mol
• Exact Mass: 630.14
• IUPAC Name: methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)CCC1(O)C2CC[C@H]1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
• InChI: InChI=1S/C28H30ClF3N2O7S/c1-14(33-27(37)41-2)23(35)7-8-28(38)16-4-5-17(28)11-19(10-16)42(39,40)24-9-15(3-6-20(24)29)26(36)34-18-12-21(30)25(32)22(31)13-18/h3,6,9,12-14,16-17,19,38H,4-5,7-8,10-11H2,1-2H3,(H,33,37)(H,34,36)/t14-,16-,17?,19?,28?/m0/s1
• InChIKey: AKWOMNFZFFRYNA-ZHZBYVBASA-N
• XLogP: 4.80
• TPSA: 138.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.07
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate (CID 157147604) is methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)CCC1(O)C2CC[C@H]1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2.

What is the InChIKey of methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate?

The InChIKey is AKWOMNFZFFRYNA-ZHZBYVBASA-N. The full InChI is InChI=1S/C28H30ClF3N2O7S/c1-14(33-27(37)41-2)23(35)7-8-28(38)16-4-5-17(28)11-19(10-16)42(39,40)24-9-15(3-6-20(24)29)26(36)34-18-12-21(30)25(32)22(31)13-18/h3,6,9,12-14,16-17,19,38H,4-5,7-8,10-11H2,1-2H3,(H,33,37)(H,34,36)/t14-,16-,17?,19?,28?/m0/s1.

What are the key properties of methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate?

methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate has a molecular weight of 631.07 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-5-[(5S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]-3-oxopentan-2-yl]carbamate is sourced from PubChem (CID 157147604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).