methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate

C25H38N4O7 — CID 18062722

IUPACmethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate
SMILESCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C
InChIInChI=1S/C25H38N4O7/c1-7-14-29(23(33)18(12-13-19(26)30)28-24(34)36-25(3,4)5)21(17-11-9-8-10-16(17)2)22(32)27-15-20(31)35-6/h8-11,18,21H,7,12-15H2,1-6H3,(H2,26,30)(H,27,32)(H,28,34)
InChIKeyVGFIBSUOWIZEJI-UHFFFAOYSA-N
MW506.60 g/mol
LogP1.72
Rot. Bonds12

About methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate (PubChem CID 18062722) has the molecular formula C25H38N4O7 and a molecular weight of 506.60 g/mol. Its IUPAC name is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate
PubChem CID18062722
Molecular FormulaC25H38N4O7
Molecular Weight506.60 g/mol
Exact Mass506.27
IUPAC Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate
SMILESCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C
InChIInChI=1S/C25H38N4O7/c1-7-14-29(23(33)18(12-13-19(26)30)28-24(34)36-25(3,4)5)21(17-11-9-8-10-16(17)2)22(32)27-15-20(31)35-6/h8-11,18,21H,7,12-15H2,1-6H3,(H2,26,30)(H,27,32)(H,28,34)
InChIKeyVGFIBSUOWIZEJI-UHFFFAOYSA-N
XLogP1.72
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18060727
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]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18061011
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-pentylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18064942
tert-butyl N-[5-amino-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062716
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065844
tert-butyl N-[5-amino-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066128
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-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062939
tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062880
tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061005
methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18060157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate (CID 18062722) is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate is CCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C.
What is the InChIKey of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate?
The InChIKey is VGFIBSUOWIZEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O7/c1-7-14-29(23(33)18(12-13-19(26)30)28-24(34)36-25(3,4)5)21(17-11-9-8-10-16(17)2)22(32)27-15-20(31)35-6/h8-11,18,21H,7,12-15H2,1-6H3,(H2,26,30)(H,27,32)(H,28,34).
What are the key properties of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate has a molecular weight of 506.60 g/mol, XLogP of 1.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18062722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).