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

C27H40N4O7 — CID 18062181

IUPACethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-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)C1CC1
InChIInChI=1S/C27H40N4O7/c1-6-37-22(33)15-16-29-24(34)23(18-9-7-17(2)8-10-18)31(19-11-12-19)25(35)20(13-14-21(28)32)30-26(36)38-27(3,4)5/h7-10,19-20,23H,6,11-16H2,1-5H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyJKGKDNGCZBELOU-UHFFFAOYSA-N
MW532.64 g/mol
LogP2.26
Rot. Bonds13

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

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate (PubChem CID 18062181) has the molecular formula C27H40N4O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
PubChem CID18062181
Molecular FormulaC27H40N4O7
Molecular Weight532.64 g/mol
Exact Mass532.29
IUPAC Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-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)C1CC1
InChIInChI=1S/C27H40N4O7/c1-6-37-22(33)15-16-29-24(34)23(18-9-7-17(2)8-10-18)31(19-11-12-19)25(35)20(13-14-21(28)32)30-26(36)38-27(3,4)5/h7-10,19-20,23H,6,11-16H2,1-5H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyJKGKDNGCZBELOU-UHFFFAOYSA-N
XLogP2.26
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062168
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18063891
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-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18069021
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18051906
ethyl 3-[[2-[cyclopropyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18045186
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
CID 18056526
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
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18063427
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-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylbutan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18065121
tert-butyl N-[5-amino-1-[cyclopropyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062108

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate (CID 18062181) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-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]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-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)C1CC1.
What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate?
The InChIKey is JKGKDNGCZBELOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O7/c1-6-37-22(33)15-16-29-24(34)23(18-9-7-17(2)8-10-18)31(19-11-12-19)25(35)20(13-14-21(28)32)30-26(36)38-27(3,4)5/h7-10,19-20,23H,6,11-16H2,1-5H3,(H2,28,32)(H,29,34)(H,30,36).
What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate has a molecular weight of 532.64 g/mol, XLogP of 2.26, 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]-cyclopropylamino]-2-(4-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18062181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).