ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

C29H46N4O7 — CID 18064356

IUPACethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
SMILESCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1c(C)cccc1C
InChIInChI=1S/C29H46N4O7/c1-8-10-18-33(27(37)21(14-15-22(30)34)32-28(38)40-29(5,6)7)25(24-19(3)12-11-13-20(24)4)26(36)31-17-16-23(35)39-9-2/h11-13,21,25H,8-10,14-18H2,1-7H3,(H2,30,34)(H,31,36)(H,32,38)
InChIKeyAXQQDHVLJFOJGK-UHFFFAOYSA-N
MW562.71 g/mol
LogP3.20
Rot. Bonds15

About ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18064356) has the molecular formula C29H46N4O7 and a molecular weight of 562.71 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
PubChem CID18064356
Molecular FormulaC29H46N4O7
Molecular Weight562.71 g/mol
Exact Mass562.34
IUPAC Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
SMILESCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1c(C)cccc1C
InChIInChI=1S/C29H46N4O7/c1-8-10-18-33(27(37)21(14-15-22(30)34)32-28(38)40-29(5,6)7)25(24-19(3)12-11-13-20(24)4)26(36)31-17-16-23(35)39-9-2/h11-13,21,25H,8-10,14-18H2,1-7H3,(H2,30,34)(H,31,36)(H,32,38)
InChIKeyAXQQDHVLJFOJGK-UHFFFAOYSA-N
XLogP3.20
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 53.20
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]-heptylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18066066
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]-butylamino]-2-phenylacetyl]amino]propanoate
CID 18064116
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-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062635
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]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18063216
tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066053
tert-butyl N-[5-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064287
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18061011
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-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062928

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (CID 18064356) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate is CCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1c(C)cccc1C.
What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?
The InChIKey is AXQQDHVLJFOJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O7/c1-8-10-18-33(27(37)21(14-15-22(30)34)32-28(38)40-29(5,6)7)25(24-19(3)12-11-13-20(24)4)26(36)31-17-16-23(35)39-9-2/h11-13,21,25H,8-10,14-18H2,1-7H3,(H2,30,34)(H,31,36)(H,32,38).
What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 562.71 g/mol, XLogP of 3.20, 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-(2,6-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18064356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).