methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate

C28H43N3O6 — CID 18046702

IUPACmethyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C28H43N3O6/c1-16(2)12-21(30-27(35)37-28(6,7)8)26(34)31(22-14-19(22)5)24(25(33)29-15-23(32)36-9)20-13-17(3)10-11-18(20)4/h10-11,13,16,19,21-22,24H,12,14-15H2,1-9H3,(H,29,33)(H,30,35)
InChIKeyNCHKYXSACMBVFK-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.81
Rot. Bonds10

About methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (PubChem CID 18046702) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
PubChem CID18046702
Molecular FormulaC28H43N3O6
Molecular Weight517.67 g/mol
Exact Mass517.32
IUPAC Namemethyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C28H43N3O6/c1-16(2)12-21(30-27(35)37-28(6,7)8)26(34)31(22-14-19(22)5)24(25(33)29-15-23(32)36-9)20-13-17(3)10-11-18(20)4/h10-11,13,16,19,21-22,24H,12,14-15H2,1-9H3,(H,29,33)(H,30,35)
InChIKeyNCHKYXSACMBVFK-UHFFFAOYSA-N
XLogP3.81
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046695
methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18046462
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046632
tert-butyl N-[1-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012490
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
CID 18063742
tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063788
methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18034732
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046604
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035293
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18046671
methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18069217
methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18012487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (CID 18046702) is methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C.
What is the InChIKey of methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?
The InChIKey is NCHKYXSACMBVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-16(2)12-21(30-27(35)37-28(6,7)8)26(34)31(22-14-19(22)5)24(25(33)29-15-23(32)36-9)20-13-17(3)10-11-18(20)4/h10-11,13,16,19,21-22,24H,12,14-15H2,1-9H3,(H,29,33)(H,30,35).
What are the key properties of methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?
methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate has a molecular weight of 517.67 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,5-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18046702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).