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

C28H44N4O7 — CID 18064161

IUPACethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
SMILESCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1
InChIInChI=1S/C28H44N4O7/c1-7-9-17-32(26(36)21(13-14-22(29)33)31-27(37)39-28(4,5)6)24(20-12-10-11-19(3)18-20)25(35)30-16-15-23(34)38-8-2/h10-12,18,21,24H,7-9,13-17H2,1-6H3,(H2,29,33)(H,30,35)(H,31,37)
InChIKeyNMTNRLAQESRSMI-UHFFFAOYSA-N
MW548.68 g/mol
LogP2.89
Rot. Bonds15

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

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18064161) has the molecular formula C28H44N4O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
PubChem CID18064161
Molecular FormulaC28H44N4O7
Molecular Weight548.68 g/mol
Exact Mass548.32
IUPAC Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
SMILESCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1
InChIInChI=1S/C28H44N4O7/c1-7-9-17-32(26(36)21(13-14-22(29)33)31-27(37)39-28(4,5)6)24(20-12-10-11-19(3)18-20)25(35)30-16-15-23(34)38-8-2/h10-12,18,21,24H,7-9,13-17H2,1-6H3,(H2,29,33)(H,30,35)(H,31,37)
InChIKeyNMTNRLAQESRSMI-UHFFFAOYSA-N
XLogP2.89
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 52.89
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]-octylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18066156
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-phenylacetyl]amino]propanoate
CID 18064116
tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064722
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066145
ethyl 3-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18047061
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18064356
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18066157
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18062766
tert-butyl N-[5-amino-1-[butyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064148
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18064326
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-heptylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18066066
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064719

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate (CID 18064161) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate is CCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1.
What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
The InChIKey is NMTNRLAQESRSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O7/c1-7-9-17-32(26(36)21(13-14-22(29)33)31-27(37)39-28(4,5)6)24(20-12-10-11-19(3)18-20)25(35)30-16-15-23(34)38-8-2/h10-12,18,21,24H,7-9,13-17H2,1-6H3,(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]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 548.68 g/mol, XLogP of 2.89, 15 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]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18064161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).