benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate

C28H30N2O5 — CID 22411339

IUPACbenzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)C(=O)Nc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H30N2O5/c1-28(2,3)35-27(33)30(18-17-21-11-6-4-7-12-21)26(32)29-24-16-10-15-23(19-24)25(31)34-20-22-13-8-5-9-14-22/h4-16,19H,17-18,20H2,1-3H3,(H,29,32)
InChIKeyIQVGWWAKFVSXMN-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.06
Rot. Bonds7

About benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate

benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate (PubChem CID 22411339) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate
PubChem CID22411339
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namebenzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)C(=O)Nc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H30N2O5/c1-28(2,3)35-27(33)30(18-17-21-11-6-4-7-12-21)26(32)29-24-16-10-15-23(19-24)25(31)34-20-22-13-8-5-9-14-22/h4-16,19H,17-18,20H2,1-3H3,(H,29,32)
InChIKeyIQVGWWAKFVSXMN-UHFFFAOYSA-N
XLogP6.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate with MolForge

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Related Compounds

dibenzyl 5-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 67655527
tert-butyl N-(2-aminoethyl)-N-[(3-methylphenyl)carbamoyl]carbamate
CID 108888023
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate
CID 57156076
benzyl 3-tert-butylbenzoate
CID 59132221
ethyl 3-[(2-oxo-2-phenylmethoxyethyl)amino]benzoate
CID 162365695
methyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811767
tert-butyl N-[[4-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
CID 45280824
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811804
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
benzyl N-anilino-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 15499636
tert-butyl 5,5-diphenyl-1-[2-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 57206319

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate?
The IUPAC name of benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate (CID 22411339) is benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate?
The canonical SMILES for benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate is CC(C)(C)OC(=O)N(CCc1ccccc1)C(=O)Nc1cccc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate?
The InChIKey is IQVGWWAKFVSXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-28(2,3)35-27(33)30(18-17-21-11-6-4-7-12-21)26(32)29-24-16-10-15-23(19-24)25(31)34-20-22-13-8-5-9-14-22/h4-16,19H,17-18,20H2,1-3H3,(H,29,32).
What are the key properties of benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate?
benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate has a molecular weight of 474.56 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 22411339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).