methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate

C28H36N2O5 — CID 141435141

IUPACmethyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
SMILESCCC(Cc1ccccc1)CC(NC(C)=O)C1(NC(=O)OCc2ccccc2)CC(C(=O)OC)C1
InChIInChI=1S/C28H36N2O5/c1-4-21(15-22-11-7-5-8-12-22)16-25(29-20(2)31)28(17-24(18-28)26(32)34-3)30-27(33)35-19-23-13-9-6-10-14-23/h5-14,21,24-25H,4,15-19H2,1-3H3,(H,29,31)(H,30,33)
InChIKeyKEEBQXIKOTVHSB-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.40
Rot. Bonds11

About methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate

methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate (PubChem CID 141435141) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
PubChem CID141435141
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Namemethyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
SMILESCCC(Cc1ccccc1)CC(NC(C)=O)C1(NC(=O)OCc2ccccc2)CC(C(=O)OC)C1
InChIInChI=1S/C28H36N2O5/c1-4-21(15-22-11-7-5-8-12-22)16-25(29-20(2)31)28(17-24(18-28)26(32)34-3)30-27(33)35-19-23-13-9-6-10-14-23/h5-14,21,24-25H,4,15-19H2,1-3H3,(H,29,31)(H,30,33)
InChIKeyKEEBQXIKOTVHSB-UHFFFAOYSA-N
XLogP4.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate
CID 141435143
methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 141435124
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 101227995
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
dimethyl 2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 59086257
dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10617631
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate (CID 141435141) is methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate is CCC(Cc1ccccc1)CC(NC(C)=O)C1(NC(=O)OCc2ccccc2)CC(C(=O)OC)C1.
What is the InChIKey of methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
The InChIKey is KEEBQXIKOTVHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-4-21(15-22-11-7-5-8-12-22)16-25(29-20(2)31)28(17-24(18-28)26(32)34-3)30-27(33)35-19-23-13-9-6-10-14-23/h5-14,21,24-25H,4,15-19H2,1-3H3,(H,29,31)(H,30,33).
What are the key properties of methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate is sourced from PubChem (CID 141435141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).