methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate

C25H36N4O7 — CID 18050872

IUPACmethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C25H36N4O7/c1-6-15-7-9-16(10-8-15)21(22(32)27-14-20(31)35-5)29(17-11-12-17)23(33)18(13-19(26)30)28-24(34)36-25(2,3)4/h7-10,17-18,21H,6,11-14H2,1-5H3,(H2,26,30)(H,27,32)(H,28,34)
InChIKeyIVODLPARMWRCIP-UHFFFAOYSA-N
MW504.58 g/mol
LogP1.34
Rot. Bonds11

About methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate (PubChem CID 18050872) has the molecular formula C25H36N4O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate
PubChem CID18050872
Molecular FormulaC25H36N4O7
Molecular Weight504.58 g/mol
Exact Mass504.26
IUPAC Namemethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C25H36N4O7/c1-6-15-7-9-16(10-8-15)21(22(32)27-14-20(31)35-5)29(17-11-12-17)23(33)18(13-19(26)30)28-24(34)36-25(2,3)4/h7-10,17-18,21H,6,11-14H2,1-5H3,(H2,26,30)(H,27,32)(H,28,34)
InChIKeyIVODLPARMWRCIP-UHFFFAOYSA-N
XLogP1.34
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate
CID 18050722
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050860
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050858
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18053152
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18054292
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18053722
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050774
methyl 2-[[2-(4-ethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18057997
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067960
tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056558
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18063367
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18051637

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate (CID 18050872) is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate is CCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2)cc1.
What is the InChIKey of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate?
The InChIKey is IVODLPARMWRCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O7/c1-6-15-7-9-16(10-8-15)21(22(32)27-14-20(31)35-5)29(17-11-12-17)23(33)18(13-19(26)30)28-24(34)36-25(2,3)4/h7-10,17-18,21H,6,11-14H2,1-5H3,(H2,26,30)(H,27,32)(H,28,34).
What are the key properties of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate has a molecular weight of 504.58 g/mol, XLogP of 1.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18050872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).