methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

C28H44N2O5 — CID 141435124

IUPACmethyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCCCCC(Cc1ccccc1)CC(NC(C)=O)C1(NC(=O)OC(C)(C)C)CC(C(=O)OC)C1
InChIInChI=1S/C28H44N2O5/c1-7-8-10-15-22(16-21-13-11-9-12-14-21)17-24(29-20(2)31)28(18-23(19-28)25(32)34-6)30-26(33)35-27(3,4)5/h9,11-14,22-24H,7-8,10,15-19H2,1-6H3,(H,29,31)(H,30,33)
InChIKeyGOCBGRIQQIFNDS-UHFFFAOYSA-N
MW488.67 g/mol
LogP5.17
Rot. Bonds12

About methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (PubChem CID 141435124) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
PubChem CID141435124
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Namemethyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCCCCC(Cc1ccccc1)CC(NC(C)=O)C1(NC(=O)OC(C)(C)C)CC(C(=O)OC)C1
InChIInChI=1S/C28H44N2O5/c1-7-8-10-15-22(16-21-13-11-9-12-14-21)17-24(29-20(2)31)28(18-23(19-28)25(32)34-6)30-26(33)35-27(3,4)5/h9,11-14,22-24H,7-8,10,15-19H2,1-6H3,(H,29,31)(H,30,33)
InChIKeyGOCBGRIQQIFNDS-UHFFFAOYSA-N
XLogP5.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate with MolForge

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Related Compounds

2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168741355
methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate
CID 141387126
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
methyl 6-benzylundecanoate
CID 58960739
3-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclobutane-1-carboxylic acid
CID 141435173
tert-butyl N-(3-butyl-3-hydroxy-1-phenylheptan-2-yl)carbamate
CID 174995106
2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate
CID 177454583
tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate
CID 139749825
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (CID 141435124) is methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is CCCCCC(Cc1ccccc1)CC(NC(C)=O)C1(NC(=O)OC(C)(C)C)CC(C(=O)OC)C1.
What is the InChIKey of methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The InChIKey is GOCBGRIQQIFNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-7-8-10-15-22(16-21-13-11-9-12-14-21)17-24(29-20(2)31)28(18-23(19-28)25(32)34-6)30-26(33)35-27(3,4)5/h9,11-14,22-24H,7-8,10,15-19H2,1-6H3,(H,29,31)(H,30,33).
What are the key properties of methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate has a molecular weight of 488.67 g/mol, XLogP of 5.17, 12 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-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 141435124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).