methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate

C27H40N4O7 — CID 18063427

IUPACmethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C27H40N4O7/c1-16-12-17(2)14-18(13-16)23(24(34)29-15-22(33)37-6)31(19-8-7-9-19)25(35)20(10-11-21(28)32)30-26(36)38-27(3,4)5/h12-14,19-20,23H,7-11,15H2,1-6H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyFOSCPLCHWYZUIS-UHFFFAOYSA-N
MW532.64 g/mol
LogP2.17
Rot. Bonds11

About methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18063427) has the molecular formula C27H40N4O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
PubChem CID18063427
Molecular FormulaC27H40N4O7
Molecular Weight532.64 g/mol
Exact Mass532.29
IUPAC Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C27H40N4O7/c1-16-12-17(2)14-18(13-16)23(24(34)29-15-22(33)37-6)31(19-8-7-9-19)25(35)20(10-11-21(28)32)30-26(36)38-27(3,4)5/h12-14,19-20,23H,7-11,15H2,1-6H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyFOSCPLCHWYZUIS-UHFFFAOYSA-N
XLogP2.17
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18063367
tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062168
methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18214079
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18062181
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
CID 18063742
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063520
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063249
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate
CID 18050722
tert-butyl N-[5-amino-1-[cyclopropyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062108
tert-butyl N-[5-amino-1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063323
tert-butyl N-[5-amino-1-[cyclopropyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062156
tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064553

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate (CID 18063427) is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?
The InChIKey is FOSCPLCHWYZUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O7/c1-16-12-17(2)14-18(13-16)23(24(34)29-15-22(33)37-6)31(19-8-7-9-19)25(35)20(10-11-21(28)32)30-26(36)38-27(3,4)5/h12-14,19-20,23H,7-11,15H2,1-6H3,(H2,28,32)(H,29,34)(H,30,36).
What are the key properties of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 532.64 g/mol, XLogP of 2.17, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18063427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).