ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate

C27H42N4O7 — CID 18053046

IUPACethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C27H42N4O7/c1-8-18(4)31(25(35)20(16-21(28)32)30-26(36)38-27(5,6)7)23(19-12-10-11-17(3)15-19)24(34)29-14-13-22(33)37-9-2/h10-12,15,18,20,23H,8-9,13-14,16H2,1-7H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyQMUKFRFBOHEFFU-UHFFFAOYSA-N
MW534.65 g/mol
LogP2.50
Rot. Bonds13

About ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18053046) has the molecular formula C27H42N4O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
PubChem CID18053046
Molecular FormulaC27H42N4O7
Molecular Weight534.65 g/mol
Exact Mass534.31
IUPAC Nameethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C27H42N4O7/c1-8-18(4)31(25(35)20(16-21(28)32)30-26(36)38-27(5,6)7)23(19-12-10-11-17(3)15-19)24(34)29-14-13-22(33)37-9-2/h10-12,15,18,20,23H,8-9,13-14,16H2,1-7H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyQMUKFRFBOHEFFU-UHFFFAOYSA-N
XLogP2.50
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18051906
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18053031
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18050481
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
CID 18064536
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-phenylacetyl]amino]propanoate
CID 18054141
ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18059886
ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18043926
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18216268
ethyl 3-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18047361
ethyl 3-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18217378
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18058926
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18064671

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (CID 18053046) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The InChIKey is QMUKFRFBOHEFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O7/c1-8-18(4)31(25(35)20(16-21(28)32)30-26(36)38-27(5,6)7)23(19-12-10-11-17(3)15-19)24(34)29-14-13-22(33)37-9-2/h10-12,15,18,20,23H,8-9,13-14,16H2,1-7H3,(H2,28,32)(H,29,34)(H,30,36).
What are the key properties of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 534.65 g/mol, XLogP of 2.50, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18053046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).