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

C35H42N4O6 — CID 52942596

IUPAC(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
SMILESCC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)C
InChIInChI=1S/C35H42N4O6/c1-23(2)32(36-24(3)40)34(43)37-27(19-25-13-7-4-8-14-25)21-30(41)29(20-26-15-9-5-10-16-26)38-33(42)31-22-39(35(44)45-31)28-17-11-6-12-18-28/h4-18,23,27,29-32,41H,19-22H2,1-3H3,(H,36,40)(H,37,43)(H,38,42)/t27-,29-,30?,31-,32?/m0/s1
InChIKeyXESKRTWBOYRKRZ-UZXNJQBRSA-N
MW614.74 g/mol
LogP3.38
Rot. Bonds14

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

(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide (PubChem CID 52942596) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-2-oxo-3-phenyl-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]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
PubChem CID52942596
Molecular FormulaC35H42N4O6
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Name(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
SMILESCC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)C
InChIInChI=1S/C35H42N4O6/c1-23(2)32(36-24(3)40)34(43)37-27(19-25-13-7-4-8-14-25)21-30(41)29(20-26-15-9-5-10-16-26)38-33(42)31-22-39(35(44)45-31)28-17-11-6-12-18-28/h4-18,23,27,29-32,41H,19-22H2,1-3H3,(H,36,40)(H,37,43)(H,38,42)/t27-,29-,30?,31-,32?/m0/s1
InChIKeyXESKRTWBOYRKRZ-UZXNJQBRSA-N
XLogP3.38
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 53.38
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]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide with MolForge

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Related Compounds

(5S)-N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropyl]-2-oxo-3-phenyloxazolidine-5-carboxamide
CID 16078206
N~2~-Acetyl-N-[(1s,3s,4s)-4-({[(5s)-3-(3-Acetylphenyl)-2-Oxo-1,3-Oxazolidin-5-Yl]carbonyl}amino)-1-Benzyl-3-Hydroxy-5-Phenylpentyl]-L-Valinamide
CID 16750079
(5S)-N-[(1S,2S,4S)-4-[[(2S)-2-Acetamido-3-methyl-butanoyl]amino]-1-benzyl-2-hydroxy-5-phenyl-pentyl]-2-oxo-3-phenyl-oxazolidine-5-carboxamide
CID 17756383
(5R)-N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropyl]-2-oxo-3-phenyloxazolidine-5-carboxamide
CID 16078236
methyl N-[(1S)-1-[[[(2S,3S)-2-hydroxy-3-[[(5S)-2-oxo-3-phenyl-oxazolidine-5-carbonyl]amino]-4-phenyl-butyl]-isobutyl-amino]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 16005742
methyl N-[(1S)-1-[[(1S,3S,4S)-1-benzyl-3-hydroxy-4-[[(5S)-2-oxo-3-phenyl-oxazolidine-5-carbonyl]amino]-5-phenyl-pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 16006039
(5s)-N-[(1s,2s,4s)-1-Benzyl-2-Hydroxy-4-{[(2s)-3-Methyl-2-(2-Oxotetrahydropyrimidin-1(2h)-Yl)butanoyl]amino}-5-Phenylpentyl]-2-Oxo-3-Phenyl-1,3-Oxazolidine-5-Carboxamide
CID 16006040
(5R)-N-[(1S,2S,4S)-4-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-1-benzyl-2-hydroxy-5-phenyl-pentyl]-2-oxo-3-phenyl-oxazolidine-5-carboxamide
CID 17755208
(5S)-N-[(1S,2S,4S)-4-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-1-benzyl-2-hydroxy-5-phenyl-pentyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]oxazolidine-5-carboxamide
CID 17755209
(5S)-N-[(1S,2S,4S)-4-[[(2S)-2-Acetamido-3-methyl-butanoyl]amino]-1-benzyl-2-hydroxy-5-phenyl-pentyl]-3-(3,4-difluorophenyl)-2-oxo-oxazolidine-5-carboxamide
CID 17756384
methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[isobutyl-[[(5S)-2-oxo-3-phenyl-oxazolidine-5-carbonyl]amino]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 17756587
(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 52941398

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]-2-oxo-3-phenyl-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]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide (CID 52942596) is (5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-2-oxo-3-phenyl-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]-2-oxo-3-phenyl-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]-2-oxo-3-phenyl-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(c2ccccc2)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]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide?
The InChIKey is XESKRTWBOYRKRZ-UZXNJQBRSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-23(2)32(36-24(3)40)34(43)37-27(19-25-13-7-4-8-14-25)21-30(41)29(20-26-15-9-5-10-16-26)38-33(42)31-22-39(35(44)45-31)28-17-11-6-12-18-28/h4-18,23,27,29-32,41H,19-22H2,1-3H3,(H,36,40)(H,37,43)(H,38,42)/t27-,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]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide?
(5S)-N-[(2S,5S)-5-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide has a molecular weight of 614.74 g/mol, XLogP of 3.38, 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]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 52942596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).