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

C37H44N4O7 — CID 16750079

IUPAC(5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(C)=O)c2)C(=O)O1)C(C)C
InChIInChI=1S/C37H44N4O7/c1-23(2)34(38-25(4)43)36(46)39-29(18-26-12-7-5-8-13-26)21-32(44)31(19-27-14-9-6-10-15-27)40-35(45)33-22-41(37(47)48-33)30-17-11-16-28(20-30)24(3)42/h5-17,20,23,29,31-34,44H,18-19,21-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t29-,31-,32-,33-,34-/m0/s1
InChIKeyCZPLKLADANMGQQ-JUZBSFEJSA-N
MW656.78 g/mol
LogP3.58
Rot. Bonds15

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

(5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 16750079) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is (5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID16750079
Molecular FormulaC37H44N4O7
Molecular Weight656.78 g/mol
Exact Mass656.32
IUPAC Name(5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(C)=O)c2)C(=O)O1)C(C)C
InChIInChI=1S/C37H44N4O7/c1-23(2)34(38-25(4)43)36(46)39-29(18-26-12-7-5-8-13-26)21-32(44)31(19-27-14-9-6-10-15-27)40-35(45)33-22-41(37(47)48-33)30-17-11-16-28(20-30)24(3)42/h5-17,20,23,29,31-34,44H,18-19,21-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t29-,31-,32-,33-,34-/m0/s1
InChIKeyCZPLKLADANMGQQ-JUZBSFEJSA-N
XLogP3.58
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.78
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

(5S)-3-(3-acetylphenyl)-N-[(1S,2R)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropyl]-2-oxooxazolidine-5-carboxamide
CID 16078210
(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
N-[(1s,2r)-1-Benzyl-3-(Cyclohexylamino)-2-Hydroxypropyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 9983140
N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 24882338
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
N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(1,1,5-Trimethylhexyl)amino]propyl}-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 23657802
(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
H-Dap(oxalo)(oxalo)-Val-Leu-bAla(2R-OH,3S-Bn)-3Abz-OH
CID 6918739

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide (CID 16750079) is (5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(C)=O)c2)C(=O)O1)C(C)C.
What is the InChIKey of (5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is CZPLKLADANMGQQ-JUZBSFEJSA-N. The full InChI is InChI=1S/C37H44N4O7/c1-23(2)34(38-25(4)43)36(46)39-29(18-26-12-7-5-8-13-26)21-32(44)31(19-27-14-9-6-10-15-27)40-35(45)33-22-41(37(47)48-33)30-17-11-16-28(20-30)24(3)42/h5-17,20,23,29,31-34,44H,18-19,21-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t29-,31-,32-,33-,34-/m0/s1.
What are the key properties of (5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide?
(5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 656.78 g/mol, XLogP of 3.58, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 16750079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).