(4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid

C33H41N3O5 — CID 68794404

IUPAC(4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCc1ccc(-c2ccc(C[C@H]3[C@H](C[C@@H](Cc4ccccc4)NC(=O)OC(C)(C)C)OC(C)(C)N3C(=O)O)cc2)cn1
InChIInChI=1S/C33H41N3O5/c1-22-12-15-26(21-34-22)25-16-13-24(14-17-25)19-28-29(40-33(5,6)36(28)31(38)39)20-27(18-23-10-8-7-9-11-23)35-30(37)41-32(2,3)4/h7-17,21,27-29H,18-20H2,1-6H3,(H,35,37)(H,38,39)/t27-,28+,29+/m1/s1
InChIKeyBRFJOKGESFNECD-ULNSLHSMSA-N
MW559.71 g/mol
LogP6.61
Rot. Bonds8

About (4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid

(4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 68794404) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
PubChem CID68794404
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC Name(4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCc1ccc(-c2ccc(C[C@H]3[C@H](C[C@@H](Cc4ccccc4)NC(=O)OC(C)(C)C)OC(C)(C)N3C(=O)O)cc2)cn1
InChIInChI=1S/C33H41N3O5/c1-22-12-15-26(21-34-22)25-16-13-24(14-17-25)19-28-29(40-33(5,6)36(28)31(38)39)20-27(18-23-10-8-7-9-11-23)35-30(37)41-32(2,3)4/h7-17,21,27-29H,18-20H2,1-6H3,(H,35,37)(H,38,39)/t27-,28+,29+/m1/s1
InChIKeyBRFJOKGESFNECD-ULNSLHSMSA-N
XLogP6.61
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl (4S,5S)-2,2-dimethyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[(4-pyridin-4-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 67406356
tert-butyl N-[(2R)-1-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-phenylpropan-2-yl]carbamate
CID 66874693
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 70950922
(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid
CID 10412196
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-formyl-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10095248
tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate
CID 139681259
4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 18009204
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid (CID 68794404) is (4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid is Cc1ccc(-c2ccc(C[C@H]3[C@H](C[C@@H](Cc4ccccc4)NC(=O)OC(C)(C)C)OC(C)(C)N3C(=O)O)cc2)cn1.
What is the InChIKey of (4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is BRFJOKGESFNECD-ULNSLHSMSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-22-12-15-26(21-34-22)25-16-13-24(14-17-25)19-28-29(40-33(5,6)36(28)31(38)39)20-27(18-23-10-8-7-9-11-23)35-30(37)41-32(2,3)4/h7-17,21,27-29H,18-20H2,1-6H3,(H,35,37)(H,38,39)/t27-,28+,29+/m1/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
(4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 559.71 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 68794404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).