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

C27H40N4O7 — CID 18063742

IUPACmethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)cc1C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C27H40N4O7/c1-15-8-9-18(16(2)12-15)23(24(34)29-14-22(33)37-7)31(20-13-17(20)3)25(35)19(10-11-21(28)32)30-26(36)38-27(4,5)6/h8-9,12,17,19-20,23H,10-11,13-14H2,1-7H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyGRNZHXHYKKRBTQ-UHFFFAOYSA-N
MW532.64 g/mol
LogP2.03
Rot. Bonds11

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

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18063742) has the molecular formula C27H40N4O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
PubChem CID18063742
Molecular FormulaC27H40N4O7
Molecular Weight532.64 g/mol
Exact Mass532.29
IUPAC Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)cc1C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C27H40N4O7/c1-15-8-9-18(16(2)12-15)23(24(34)29-14-22(33)37-7)31(20-13-17(20)3)25(35)19(10-11-21(28)32)30-26(36)38-27(4,5)6/h8-9,12,17,19-20,23H,10-11,13-14H2,1-7H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyGRNZHXHYKKRBTQ-UHFFFAOYSA-N
XLogP2.03
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18046702
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052338
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18063427
tert-butyl N-[5-amino-1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063446
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
CID 18052162
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063579
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-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069430
tert-butyl N-[5-amino-1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063450
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18061522
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-pentylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18064942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?
The IUPAC name of 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) is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(C)cc1C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CC1C.
What is the InChIKey of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?
The InChIKey is GRNZHXHYKKRBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O7/c1-15-8-9-18(16(2)12-15)23(24(34)29-14-22(33)37-7)31(20-13-17(20)3)25(35)19(10-11-21(28)32)30-26(36)38-27(4,5)6/h8-9,12,17,19-20,23H,10-11,13-14H2,1-7H3,(H2,28,32)(H,29,34)(H,30,36).
What are the key properties of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 532.64 g/mol, XLogP of 2.03, 11 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]-(2-methylcyclopropyl)amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18063742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).