ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

C28H43N3O7 — CID 18022641

IUPACethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
SMILESC=Cc1cccc(C(C(=O)NCCC(=O)OCC)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1
InChIInChI=1S/C28H43N3O7/c1-8-19(4)23(30-27(36)38-28(5,6)7)26(35)31(16-17-32)24(21-13-11-12-20(9-2)18-21)25(34)29-15-14-22(33)37-10-3/h9,11-13,18-19,23-24,32H,2,8,10,14-17H2,1,3-7H3,(H,29,34)(H,30,36)
InChIKeyIQJBDCLOXFULMA-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.20
Rot. Bonds14

About ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 18022641) has the molecular formula C28H43N3O7 and a molecular weight of 533.67 g/mol. Its IUPAC name is ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
PubChem CID18022641
Molecular FormulaC28H43N3O7
Molecular Weight533.67 g/mol
Exact Mass533.31
IUPAC Nameethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
SMILESC=Cc1cccc(C(C(=O)NCCC(=O)OCC)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1
InChIInChI=1S/C28H43N3O7/c1-8-19(4)23(30-27(36)38-28(5,6)7)26(35)31(16-17-32)24(21-13-11-12-20(9-2)18-21)25(34)29-15-14-22(33)37-10-3/h9,11-13,18-19,23-24,32H,2,8,10,14-17H2,1,3-7H3,(H,29,34)(H,30,36)
InChIKeyIQJBDCLOXFULMA-UHFFFAOYSA-N
XLogP3.20
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022628
ethyl 3-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18022836
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022637
ethyl 3-[[2-(3-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate
CID 18024861
ethyl 3-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18025431
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
CID 18022956
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18011271
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022916
ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate
CID 18044871
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022542
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011229
ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
CID 18023031

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (CID 18022641) is ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is C=Cc1cccc(C(C(=O)NCCC(=O)OCC)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1.
What is the InChIKey of ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?
The InChIKey is IQJBDCLOXFULMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O7/c1-8-19(4)23(30-27(36)38-28(5,6)7)26(35)31(16-17-32)24(21-13-11-12-20(9-2)18-21)25(34)29-15-14-22(33)37-10-3/h9,11-13,18-19,23-24,32H,2,8,10,14-17H2,1,3-7H3,(H,29,34)(H,30,36).
What are the key properties of ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?
ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 533.67 g/mol, XLogP of 3.20, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18022641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).