ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate

C28H42N4O7 — CID 18063291

IUPACethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C28H42N4O7/c1-6-38-23(34)16-17-30-25(35)24(20-13-8-7-10-18(20)2)32(19-11-9-12-19)26(36)21(14-15-22(29)33)31-27(37)39-28(3,4)5/h7-8,10,13,19,21,24H,6,9,11-12,14-17H2,1-5H3,(H2,29,33)(H,30,35)(H,31,37)
InChIKeyLPXUFWHYFPSJSY-UHFFFAOYSA-N
MW546.67 g/mol
LogP2.65
Rot. Bonds13

About ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate (PubChem CID 18063291) has the molecular formula C28H42N4O7 and a molecular weight of 546.67 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
PubChem CID18063291
Molecular FormulaC28H42N4O7
Molecular Weight546.67 g/mol
Exact Mass546.31
IUPAC Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C28H42N4O7/c1-6-38-23(34)16-17-30-25(35)24(20-13-8-7-10-18(20)2)32(19-11-9-12-19)26(36)21(14-15-22(29)33)31-27(37)39-28(3,4)5/h7-8,10,13,19,21,24H,6,9,11-12,14-17H2,1-5H3,(H2,29,33)(H,30,35)(H,31,37)
InChIKeyLPXUFWHYFPSJSY-UHFFFAOYSA-N
XLogP2.65
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18061011
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063460
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18062181
tert-butyl N-[5-amino-1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062145
ethyl 3-[[2-[cyclobutyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18046401
ethyl 3-[[2-[cyclobutyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate
CID 18034956
tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063273
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18214123
ethyl 3-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate
CID 18057756
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18063216
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18214093
tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051881

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate (CID 18063291) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate?
The InChIKey is LPXUFWHYFPSJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O7/c1-6-38-23(34)16-17-30-25(35)24(20-13-8-7-10-18(20)2)32(19-11-9-12-19)26(36)21(14-15-22(29)33)31-27(37)39-28(3,4)5/h7-8,10,13,19,21,24H,6,9,11-12,14-17H2,1-5H3,(H2,29,33)(H,30,35)(H,31,37).
What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate has a molecular weight of 546.67 g/mol, XLogP of 2.65, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18063291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).