methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate

C32H36N2O6 — CID 58353075

IUPACmethyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc([C@H](NC(=O)C(NC(=O)OC(C)(C)C)c2ccc(OCc3ccccc3)cc2)C2CC2)cc1
InChIInChI=1S/C32H36N2O6/c1-32(2,3)40-31(37)34-28(24-16-18-26(19-17-24)39-20-21-8-6-5-7-9-21)29(35)33-27(22-10-11-22)23-12-14-25(15-13-23)30(36)38-4/h5-9,12-19,22,27-28H,10-11,20H2,1-4H3,(H,33,35)(H,34,37)/t27-,28?/m1/s1
InChIKeyMLCOSBSGQJSAAZ-QXPUDEPPSA-N
MW544.65 g/mol
LogP5.89
Rot. Bonds10

About methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate

methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate (PubChem CID 58353075) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate
PubChem CID58353075
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Namemethyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc([C@H](NC(=O)C(NC(=O)OC(C)(C)C)c2ccc(OCc3ccccc3)cc2)C2CC2)cc1
InChIInChI=1S/C32H36N2O6/c1-32(2,3)40-31(37)34-28(24-16-18-26(19-17-24)39-20-21-8-6-5-7-9-21)29(35)33-27(22-10-11-22)23-12-14-25(15-13-23)30(36)38-4/h5-9,12-19,22,27-28H,10-11,20H2,1-4H3,(H,33,35)(H,34,37)/t27-,28?/m1/s1
InChIKeyMLCOSBSGQJSAAZ-QXPUDEPPSA-N
XLogP5.89
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate
CID 158810628
(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118293648
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 125411765
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
CID 123613469
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl 2-[(4-phenylmethoxyphenyl)-[[(2S)-2-phenylpropanoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 67439473

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate (CID 58353075) is methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate is COC(=O)c1ccc([C@H](NC(=O)C(NC(=O)OC(C)(C)C)c2ccc(OCc3ccccc3)cc2)C2CC2)cc1.
What is the InChIKey of methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate?
The InChIKey is MLCOSBSGQJSAAZ-QXPUDEPPSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-32(2,3)40-31(37)34-28(24-16-18-26(19-17-24)39-20-21-8-6-5-7-9-21)29(35)33-27(22-10-11-22)23-12-14-25(15-13-23)30(36)38-4/h5-9,12-19,22,27-28H,10-11,20H2,1-4H3,(H,33,35)(H,34,37)/t27-,28?/m1/s1.
What are the key properties of methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate?
methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate has a molecular weight of 544.65 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 58353075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).