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

C39H45N3O5 — CID 67406356

IUPACbenzyl (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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C39H45N3O5/c1-38(2,3)47-36(43)41-33(24-28-12-8-6-9-13-28)26-35-34(25-29-16-18-31(19-17-29)32-20-22-40-23-21-32)42(39(4,5)46-35)37(44)45-27-30-14-10-7-11-15-30/h6-23,33-35H,24-27H2,1-5H3,(H,41,43)/t33-,34-,35-/m0/s1
InChIKeyIWFKCHRTSNXQCN-IMKBVMFZSA-N
MW635.81 g/mol
LogP7.96
Rot. Bonds10

About 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

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 (PubChem CID 67406356) has the molecular formula C39H45N3O5 and a molecular weight of 635.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID67406356
Molecular FormulaC39H45N3O5
Molecular Weight635.81 g/mol
Exact Mass635.34
IUPAC Namebenzyl (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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C39H45N3O5/c1-38(2,3)47-36(43)41-33(24-28-12-8-6-9-13-28)26-35-34(25-29-16-18-31(19-17-29)32-20-22-40-23-21-32)42(39(4,5)46-35)37(44)45-27-30-14-10-7-11-15-30/h6-23,33-35H,24-27H2,1-5H3,(H,41,43)/t33-,34-,35-/m0/s1
InChIKeyIWFKCHRTSNXQCN-IMKBVMFZSA-N
XLogP7.96
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
tert-butyl (4S,5S)-4-benzyl-2-oxo-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-1,3-oxazolidine-3-carboxylate
CID 139681259
(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
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
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 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726248
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 142742202
tert-butyl 4-benzyl-5-(4-ethoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70035103
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1Cc1ccc(-c2ccncc2)cc1.
What is the InChIKey of 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?
The InChIKey is IWFKCHRTSNXQCN-IMKBVMFZSA-N. The full InChI is InChI=1S/C39H45N3O5/c1-38(2,3)47-36(43)41-33(24-28-12-8-6-9-13-28)26-35-34(25-29-16-18-31(19-17-29)32-20-22-40-23-21-32)42(39(4,5)46-35)37(44)45-27-30-14-10-7-11-15-30/h6-23,33-35H,24-27H2,1-5H3,(H,41,43)/t33-,34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 635.81 g/mol, XLogP of 7.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67406356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).