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

C23H32N4O7 — CID 18050722

IUPACmethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C23H32N4O7/c1-23(2,3)34-22(32)26-16(12-17(24)28)21(31)27(15-10-11-15)19(14-8-6-5-7-9-14)20(30)25-13-18(29)33-4/h5-9,15-16,19H,10-13H2,1-4H3,(H2,24,28)(H,25,30)(H,26,32)
InChIKeyLUDVCJVUJBKWNI-UHFFFAOYSA-N
MW476.53 g/mol
LogP0.78
Rot. Bonds10

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

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate (PubChem CID 18050722) has the molecular formula C23H32N4O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate
PubChem CID18050722
Molecular FormulaC23H32N4O7
Molecular Weight476.53 g/mol
Exact Mass476.23
IUPAC Namemethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C23H32N4O7/c1-23(2,3)34-22(32)26-16(12-17(24)28)21(31)27(15-10-11-15)19(14-8-6-5-7-9-14)20(30)25-13-18(29)33-4/h5-9,15-16,19H,10-13H2,1-4H3,(H2,24,28)(H,25,30)(H,26,32)
InChIKeyLUDVCJVUJBKWNI-UHFFFAOYSA-N
XLogP0.78
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]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-(4-ethylphenyl)acetyl]amino]acetate
CID 18050872
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-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-phenylacetyl]amino]acetate
CID 18054142
methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18214079
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
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-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062109
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
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050783
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051959
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050984
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
CID 18052162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate (CID 18050722) is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate?
The InChIKey is LUDVCJVUJBKWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O7/c1-23(2,3)34-22(32)26-16(12-17(24)28)21(31)27(15-10-11-15)19(14-8-6-5-7-9-14)20(30)25-13-18(29)33-4/h5-9,15-16,19H,10-13H2,1-4H3,(H2,24,28)(H,25,30)(H,26,32).
What are the key properties of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate?
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-phenylacetyl]amino]acetate has a molecular weight of 476.53 g/mol, XLogP of 0.78, 10 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-phenylacetyl]amino]acetate is sourced from PubChem (CID 18050722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).