methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate

C31H38N4O6 — CID 67641638

IUPACmethyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1ncoc1CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H38N4O6/c1-31(2,3)41-30(38)33-24(15-16-25-26(29(37)39-4)32-21-40-25)28(36)35-19-17-34(18-20-35)27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,21,24,27H,15-20H2,1-4H3,(H,33,38)/t24-/m0/s1
InChIKeyZRVCJISKLKHXPF-DEOSSOPVSA-N
MW562.67 g/mol
LogP4.22
Rot. Bonds9

About methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate

methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate (PubChem CID 67641638) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate
PubChem CID67641638
Molecular FormulaC31H38N4O6
Molecular Weight562.67 g/mol
Exact Mass562.28
IUPAC Namemethyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1ncoc1CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H38N4O6/c1-31(2,3)41-30(38)33-24(15-16-25-26(29(37)39-4)32-21-40-25)28(36)35-19-17-34(18-20-35)27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,21,24,27H,15-20H2,1-4H3,(H,33,38)/t24-/m0/s1
InChIKeyZRVCJISKLKHXPF-DEOSSOPVSA-N
XLogP4.22
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
CID 67641487
tert-butyl N-[(2S)-1-[6-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-1,4-diazepan-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139822148
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 142913174
tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 52563079
2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid
CID 25174278
tert-butyl N-[(2S)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 53465608
N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide
CID 42698664
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
(3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 174981198
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea
CID 42698495

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate (CID 67641638) is methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate is COC(=O)c1ncoc1CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate?
The InChIKey is ZRVCJISKLKHXPF-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-31(2,3)41-30(38)33-24(15-16-25-26(29(37)39-4)32-21-40-25)28(36)35-19-17-34(18-20-35)27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,21,24,27H,15-20H2,1-4H3,(H,33,38)/t24-/m0/s1.
What are the key properties of methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate?
methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 67641638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).