(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide

C35H40F2N4O6 — CID 52943785

IUPAC(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)C(C)C
InChIInChI=1S/C35H40F2N4O6/c1-21(2)32(38-22(3)42)34(45)39-25(16-23-10-6-4-7-11-23)18-30(43)29(17-24-12-8-5-9-13-24)40-33(44)31-20-41(35(46)47-31)26-14-15-27(36)28(37)19-26/h4-15,19,21,25,29-32,43H,16-18,20H2,1-3H3,(H,38,42)(H,39,45)(H,40,44)/t25-,29-,30?,31-,32?/m0/s1
InChIKeyJPSCLCKRSRMCFP-GWJZIYELSA-N
MW650.72 g/mol
LogP3.66
Rot. Bonds14

About (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide

(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 52943785) has the molecular formula C35H40F2N4O6 and a molecular weight of 650.72 g/mol. Its IUPAC name is (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID52943785
Molecular FormulaC35H40F2N4O6
Molecular Weight650.72 g/mol
Exact Mass650.29
IUPAC Name(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)C(C)C
InChIInChI=1S/C35H40F2N4O6/c1-21(2)32(38-22(3)42)34(45)39-25(16-23-10-6-4-7-11-23)18-30(43)29(17-24-12-8-5-9-13-24)40-33(44)31-20-41(35(46)47-31)26-14-15-27(36)28(37)19-26/h4-15,19,21,25,29-32,43H,16-18,20H2,1-3H3,(H,38,42)(H,39,45)(H,40,44)/t25-,29-,30?,31-,32?/m0/s1
InChIKeyJPSCLCKRSRMCFP-GWJZIYELSA-N
XLogP3.66
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.72
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (CID 52943785) is (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)C(C)C.
What is the InChIKey of (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is JPSCLCKRSRMCFP-GWJZIYELSA-N. The full InChI is InChI=1S/C35H40F2N4O6/c1-21(2)32(38-22(3)42)34(45)39-25(16-23-10-6-4-7-11-23)18-30(43)29(17-24-12-8-5-9-13-24)40-33(44)31-20-41(35(46)47-31)26-14-15-27(36)28(37)19-26/h4-15,19,21,25,29-32,43H,16-18,20H2,1-3H3,(H,38,42)(H,39,45)(H,40,44)/t25-,29-,30?,31-,32?/m0/s1.
What are the key properties of (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?
(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 650.72 g/mol, XLogP of 3.66, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 52943785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).