N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide

C35H40F2N4O6 — CID 70286986

About N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide

N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 70286986) has the molecular formula C35H40F2N4O6 and a molecular weight of 650.72 g/mol. Its IUPAC name is N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
• PubChem CID: 70286986
• Molecular Formula: C35H40F2N4O6
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.29
• IUPAC Name: N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
• SMILES: CCC(N)(C(=O)CNC(C)=O)C(Cc1ccccc1)C[C@H](O)C(Cc1ccccc1)NC(=O)C1CN(c2ccc(F)c(F)c2)C(=O)O1
• InChI: InChI=1S/C35H40F2N4O6/c1-3-35(38,32(44)20-39-22(2)42)25(16-23-10-6-4-7-11-23)18-30(43)29(17-24-12-8-5-9-13-24)40-33(45)31-21-41(34(46)47-31)26-14-15-27(36)28(37)19-26/h4-15,19,25,29-31,43H,3,16-18,20-21,38H2,1-2H3,(H,39,42)(H,40,45)/t25?,29?,30-,31?,35?/m0/s1
• InChIKey: QCCYXUBIZBLQRT-PQGUUOJISA-N
• XLogP: 3.44
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The IUPAC name of N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (CID 70286986) is N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is CCC(N)(C(=O)CNC(C)=O)C(Cc1ccccc1)C[C@H](O)C(Cc1ccccc1)NC(=O)C1CN(c2ccc(F)c(F)c2)C(=O)O1.

What is the InChIKey of N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

The InChIKey is QCCYXUBIZBLQRT-PQGUUOJISA-N. The full InChI is InChI=1S/C35H40F2N4O6/c1-3-35(38,32(44)20-39-22(2)42)25(16-23-10-6-4-7-11-23)18-30(43)29(17-24-12-8-5-9-13-24)40-33(45)31-21-41(34(46)47-31)26-14-15-27(36)28(37)19-26/h4-15,19,25,29-31,43H,3,16-18,20-21,38H2,1-2H3,(H,39,42)(H,40,45)/t25?,29?,30-,31?,35?/m0/s1.

What are the key properties of N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?

N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 650.72 g/mol, XLogP of 3.44, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-8-acetamido-6-amino-5-benzyl-6-ethyl-3-hydroxy-7-oxo-1-phenyloctan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 70286986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).