methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate

C32H39N3O8 — CID 46867725

IUPACmethyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)OC)co1
InChIInChI=1S/C32H39N3O8/c1-7-20(2)26(35-31(39)43-32(3,4)5)27(36)28(37)33-24(29-34-25(19-42-29)30(38)40-6)17-21-13-15-23(16-14-21)41-18-22-11-9-8-10-12-22/h8-16,19-20,24,26H,7,17-18H2,1-6H3,(H,33,37)(H,35,39)/t20-,24-,26-/m0/s1
InChIKeyVXOWMZXLQOJGAO-RJWMVNQGSA-N
MW593.68 g/mol
LogP4.95
Rot. Bonds13

About methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate

methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate (PubChem CID 46867725) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate
PubChem CID46867725
Molecular FormulaC32H39N3O8
Molecular Weight593.68 g/mol
Exact Mass593.27
IUPAC Namemethyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)OC)co1
InChIInChI=1S/C32H39N3O8/c1-7-20(2)26(35-31(39)43-32(3,4)5)27(36)28(37)33-24(29-34-25(19-42-29)30(38)40-6)17-21-13-15-23(16-14-21)41-18-22-11-9-8-10-12-22/h8-16,19-20,24,26H,7,17-18H2,1-6H3,(H,33,37)(H,35,39)/t20-,24-,26-/m0/s1
InChIKeyVXOWMZXLQOJGAO-RJWMVNQGSA-N
XLogP4.95
TPSA146.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate
CID 46867463
tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 46867329
benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate
CID 22961318
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431259
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431258
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
methyl 2-[(1S)-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylmethoxyethyl]-1,3-oxazole-4-carboxylate
CID 102207843
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate (CID 46867725) is methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)OC)co1.
What is the InChIKey of methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate?
The InChIKey is VXOWMZXLQOJGAO-RJWMVNQGSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-7-20(2)26(35-31(39)43-32(3,4)5)27(36)28(37)33-24(29-34-25(19-42-29)30(38)40-6)17-21-13-15-23(16-14-21)41-18-22-11-9-8-10-12-22/h8-16,19-20,24,26H,7,17-18H2,1-6H3,(H,33,37)(H,35,39)/t20-,24-,26-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate?
methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 593.68 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46867725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).