3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide

C25H27ClF3N3O5S — CID 130402165

About 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide

3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402165) has the molecular formula C25H27ClF3N3O5S and a molecular weight of 574.02 g/mol. Its IUPAC name is 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130402165
• Molecular Formula: C25H27ClF3N3O5S
• Molecular Weight: 574.02 g/mol
• Exact Mass: 573.13
• IUPAC Name: 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: C[C@H]1CC2C[C@@H](S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)CC1[C@@]2(O)CNC(=O)CN
• InChI: InChI=1S/C25H27ClF3N3O5S/c1-12-4-14-6-16(9-17(12)25(14,35)11-31-22(33)10-30)38(36,37)21-5-13(2-3-18(21)26)24(34)32-15-7-19(27)23(29)20(28)8-15/h2-3,5,7-8,12,14,16-17,35H,4,6,9-11,30H2,1H3,(H,31,33)(H,32,34)/t12-,14?,16+,17?,25+/m0/s1
• InChIKey: NMLVPNONVIFUHC-LWTNDQEKSA-N
• XLogP: 3.02
• TPSA: 138.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.02
LogP ≤ 5	3.02
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 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (CID 130402165) is 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is C[C@H]1CC2C[C@@H](S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)CC1[C@@]2(O)CNC(=O)CN.

What is the InChIKey of 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is NMLVPNONVIFUHC-LWTNDQEKSA-N. The full InChI is InChI=1S/C25H27ClF3N3O5S/c1-12-4-14-6-16(9-17(12)25(14,35)11-31-22(33)10-30)38(36,37)21-5-13(2-3-18(21)26)24(34)32-15-7-19(27)23(29)20(28)8-15/h2-3,5,7-8,12,14,16-17,35H,4,6,9-11,30H2,1H3,(H,31,33)(H,32,34)/t12-,14?,16+,17?,25+/m0/s1.

What are the key properties of 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 574.02 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,6S,8R)-8-[[(2-aminoacetyl)amino]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).