ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate

C28H44N4O7 — CID 18063891

IUPACethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H44N4O7/c1-9-38-22(34)16-17-30-24(35)23(19-12-10-18(2)11-13-19)32(27(3,4)5)25(36)20(14-15-21(29)33)31-26(37)39-28(6,7)8/h10-13,20,23H,9,14-17H2,1-8H3,(H2,29,33)(H,30,35)(H,31,37)
InChIKeyRATYGTSYEPDOES-UHFFFAOYSA-N
MW548.68 g/mol
LogP2.89
Rot. Bonds12

About ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate (PubChem CID 18063891) has the molecular formula C28H44N4O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
PubChem CID18063891
Molecular FormulaC28H44N4O7
Molecular Weight548.68 g/mol
Exact Mass548.32
IUPAC Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H44N4O7/c1-9-38-22(34)16-17-30-24(35)23(19-12-10-18(2)11-13-19)32(27(3,4)5)25(36)20(14-15-21(29)33)31-26(37)39-28(6,7)8/h10-13,20,23H,9,14-17H2,1-8H3,(H2,29,33)(H,30,35)(H,31,37)
InChIKeyRATYGTSYEPDOES-UHFFFAOYSA-N
XLogP2.89
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 52.89
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]-(2-methylbutan-2-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]propanoate
CID 18065061
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18062181
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylbutan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18065121
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-methylbutan-2-yl)amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18065016
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylbutan-2-yl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
CID 18065226
tert-butyl N-[5-amino-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065022
tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063885
tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063987
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
CID 18063081
ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18034536
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18065691

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate (CID 18063891) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate?
The InChIKey is RATYGTSYEPDOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O7/c1-9-38-22(34)16-17-30-24(35)23(19-12-10-18(2)11-13-19)32(27(3,4)5)25(36)20(14-15-21(29)33)31-26(37)39-28(6,7)8/h10-13,20,23H,9,14-17H2,1-8H3,(H2,29,33)(H,30,35)(H,31,37).
What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate has a molecular weight of 548.68 g/mol, XLogP of 2.89, 12 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]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18063891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).