ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate

C26H41N3O7 — CID 18034341

IUPACethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1
InChIInChI=1S/C26H41N3O7/c1-7-16-29(24(33)20(17-30)28-25(34)36-26(4,5)6)22(19-12-10-18(8-2)11-13-19)23(32)27-15-14-21(31)35-9-3/h10-13,20,22,30H,7-9,14-17H2,1-6H3,(H,27,32)(H,28,34)
InChIKeyQBXCHONUUUBDON-UHFFFAOYSA-N
MW507.63 g/mol
LogP2.48
Rot. Bonds13

About ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate

ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate (PubChem CID 18034341) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate
PubChem CID18034341
Molecular FormulaC26H41N3O7
Molecular Weight507.63 g/mol
Exact Mass507.29
IUPAC Nameethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1
InChIInChI=1S/C26H41N3O7/c1-7-16-29(24(33)20(17-30)28-25(34)36-26(4,5)6)22(19-12-10-18(8-2)11-13-19)23(32)27-15-14-21(31)35-9-3/h10-13,20,22,30H,7-9,14-17H2,1-6H3,(H,27,32)(H,28,34)
InChIKeyQBXCHONUUUBDON-UHFFFAOYSA-N
XLogP2.48
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18032631
ethyl 3-[[2-[butyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18035676
ethyl 3-[[2-(4-ethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18032916
ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18048876
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18049731
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18030066
ethyl 3-[[2-[butyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
CID 18035721
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035757
ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18032481
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032620
methyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18036907
ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18034536

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate (CID 18034341) is ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate is CCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1.
What is the InChIKey of ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate?
The InChIKey is QBXCHONUUUBDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O7/c1-7-16-29(24(33)20(17-30)28-25(34)36-26(4,5)6)22(19-12-10-18(8-2)11-13-19)23(32)27-15-14-21(31)35-9-3/h10-13,20,22,30H,7-9,14-17H2,1-6H3,(H,27,32)(H,28,34).
What are the key properties of ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate?
ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate has a molecular weight of 507.63 g/mol, XLogP of 2.48, 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-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18034341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).