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

C26H40N4O7 — CID 18061011

IUPACethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1C)N(CC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H40N4O7/c1-7-30(24(34)19(13-14-20(27)31)29-25(35)37-26(4,5)6)22(18-12-10-9-11-17(18)3)23(33)28-16-15-21(32)36-8-2/h9-12,19,22H,7-8,13-16H2,1-6H3,(H2,27,31)(H,28,33)(H,29,35)
InChIKeyJBADUIZSOYOYFR-UHFFFAOYSA-N
MW520.63 g/mol
LogP2.11
Rot. Bonds13

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

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate (PubChem CID 18061011) has the molecular formula C26H40N4O7 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
PubChem CID18061011
Molecular FormulaC26H40N4O7
Molecular Weight520.63 g/mol
Exact Mass520.29
IUPAC Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1C)N(CC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H40N4O7/c1-7-30(24(34)19(13-14-20(27)31)29-25(35)37-26(4,5)6)22(18-12-10-9-11-17(18)3)23(33)28-16-15-21(32)36-8-2/h9-12,19,22H,7-8,13-16H2,1-6H3,(H2,27,31)(H,28,33)(H,29,35)
InChIKeyJBADUIZSOYOYFR-UHFFFAOYSA-N
XLogP2.11
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061004
tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061005
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18063291
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18064326
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18062722
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18064041
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
CID 18062661
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18064356
tert-butyl N-[5-amino-1-[hexyl-[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065277
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
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]-heptylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18066066

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate (CID 18061011) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1C)N(CC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate?
The InChIKey is JBADUIZSOYOYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O7/c1-7-30(24(34)19(13-14-20(27)31)29-25(35)37-26(4,5)6)22(18-12-10-9-11-17(18)3)23(33)28-16-15-21(32)36-8-2/h9-12,19,22H,7-8,13-16H2,1-6H3,(H2,27,31)(H,28,33)(H,29,35).
What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate has a molecular weight of 520.63 g/mol, XLogP of 2.11, 13 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]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18061011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).