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

C26H40N4O8 — CID 18062766

IUPACethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
SMILESCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(O)c1
InChIInChI=1S/C26H40N4O8/c1-6-15-30(24(35)19(11-12-20(27)32)29-25(36)38-26(3,4)5)22(17-9-8-10-18(31)16-17)23(34)28-14-13-21(33)37-7-2/h8-10,16,19,22,31H,6-7,11-15H2,1-5H3,(H2,27,32)(H,28,34)(H,29,36)
InChIKeyWGTLPIHYSSWYHL-UHFFFAOYSA-N
MW536.63 g/mol
LogP1.90
Rot. Bonds14

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

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate (PubChem CID 18062766) has the molecular formula C26H40N4O8 and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
PubChem CID18062766
Molecular FormulaC26H40N4O8
Molecular Weight536.63 g/mol
Exact Mass536.28
IUPAC Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
SMILESCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(O)c1
InChIInChI=1S/C26H40N4O8/c1-6-15-30(24(35)19(11-12-20(27)32)29-25(36)38-26(3,4)5)22(17-9-8-10-18(31)16-17)23(34)28-14-13-21(33)37-7-2/h8-10,16,19,22,31H,6-7,11-15H2,1-5H3,(H2,27,32)(H,28,34)(H,29,36)
InChIKeyWGTLPIHYSSWYHL-UHFFFAOYSA-N
XLogP1.90
TPSA177.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18064161
tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062753
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
ethyl 3-[[2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18036831
ethyl 3-[[2-(3-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate
CID 18047661
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18055356
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18064356
ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate
CID 18013461
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064184
ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18217123
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-prop-2-enylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
CID 18061971

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate (CID 18062766) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate is CCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(O)c1.
What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?
The InChIKey is WGTLPIHYSSWYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O8/c1-6-15-30(24(35)19(11-12-20(27)32)29-25(36)38-26(3,4)5)22(17-9-8-10-18(31)16-17)23(34)28-14-13-21(33)37-7-2/h8-10,16,19,22,31H,6-7,11-15H2,1-5H3,(H2,27,32)(H,28,34)(H,29,36).
What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate has a molecular weight of 536.63 g/mol, XLogP of 1.90, 14 rotatable bonds, 4 hydrogen bond donors, and 8 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]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18062766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).