methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate

C28H40F3N5O12 — CID 157351819

IUPACmethyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate
SMILESCCCC(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CC(F)(F)F
InChIInChI=1S/C28H40F3N5O12/c1-4-5-18(37)11-32-21(40)8-6-19(38)14-35(16-26(45)47-2)24(43)12-33-22(41)9-7-20(39)15-36(17-27(46)48-3)25(44)13-34-23(42)10-28(29,30)31/h4-17H2,1-3H3,(H,32,40)(H,33,41)(H,34,42)
InChIKeyGPPBYIOSFFYOJQ-UHFFFAOYSA-N
MW695.64 g/mol
LogP-1.64
Rot. Bonds23

About methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate

methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate (PubChem CID 157351819) has the molecular formula C28H40F3N5O12 and a molecular weight of 695.64 g/mol. Its IUPAC name is methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate
PubChem CID157351819
Molecular FormulaC28H40F3N5O12
Molecular Weight695.64 g/mol
Exact Mass695.26
IUPAC Namemethyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate
SMILESCCCC(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CC(F)(F)F
InChIInChI=1S/C28H40F3N5O12/c1-4-5-18(37)11-32-21(40)8-6-19(38)14-35(16-26(45)47-2)24(43)12-33-22(41)9-7-20(39)15-36(17-27(46)48-3)25(44)13-34-23(42)10-28(29,30)31/h4-17H2,1-3H3,(H,32,40)(H,33,41)(H,34,42)
InChIKeyGPPBYIOSFFYOJQ-UHFFFAOYSA-N
XLogP-1.64
TPSA231.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.64
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[4-[[2-[[2-(butanoylamino)acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-2-oxobutyl]-[5-(methylamino)-4-oxopentanoyl]amino]acetate
CID 58060015
methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate
CID 158561658
carbamic acid;dimethyl 2-[3-[[5-[[5-[[5-[[5-[[5-[methyl-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-4-oxopentyl]-[2-[[5-[methyl-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-2-oxopropyl]propanedioate
CID 123784247
methyl 2-[[2-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate)
CID 160947987
methyl 2-[propyl(3,3,3-trifluoropropanoyl)amino]acetate
CID 55208202
2-amino-N-(2-oxopentyl)acetamide;methyl 2-[(5-amino-4-oxopentanoyl)-[2,5-dioxo-5-(2-oxopentylamino)pentyl]amino]acetate;methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]acetate;methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]acetate
CID 158097010
2-amino-N-[9-[(2-aminoacetyl)amino]-5,5-bis[4-[(2-aminoacetyl)amino]-3-oxobutyl]-2,8-dioxononyl]acetamide;bis(tert-butyl 4-[[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-oxobutanoate);tert-butyl 4-[[2-[[5-[[5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[methyl-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[methyl-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-methylamino]-2-oxoethyl]amino]-4-oxobutanoate;methane;methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]-[5-[[9-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-methylamino]-4-oxopentanoyl]amino]-5,5-bis[4-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-methylamino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]amino]acetate;tris(2,2,2-trifluoroacetic acid)
CID 161344945
tris(methyl 2-[[5-[[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate);methyl 2-[[5-[2-[2-[(5-amino-4-oxopentanoyl)-(2-methoxy-2-oxoethyl)amino]acetyl]-2-[5-[(2-methoxy-2-oxoethyl)-(2-oxoethyl)amino]-2,5-dioxopentyl]hydrazinyl]-4-oxopentanoyl]-(2-oxoethyl)amino]acetate
CID 123762757
methyl 2-[propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetate
CID 65173620
methyl 2-[propyl(2,2,2-trifluoroethylcarbamoyl)amino]acetate
CID 113230187
methyl 3-[[2-(butanoylamino)acetyl]amino]propanoate
CID 60521395
methyl 3-[ethyl(3,3,3-trifluoropropanoyl)amino]propanoate
CID 61010157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate (CID 157351819) is methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate is CCCC(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CC(F)(F)F.
What is the InChIKey of methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate?
The InChIKey is GPPBYIOSFFYOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N5O12/c1-4-5-18(37)11-32-21(40)8-6-19(38)14-35(16-26(45)47-2)24(43)12-33-22(41)9-7-20(39)15-36(17-27(46)48-3)25(44)13-34-23(42)10-28(29,30)31/h4-17H2,1-3H3,(H,32,40)(H,33,41)(H,34,42).
What are the key properties of methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate?
methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate has a molecular weight of 695.64 g/mol, XLogP of -1.64, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,5-dioxo-5-(2-oxopentylamino)pentyl]-[2-[[5-[(2-methoxy-2-oxoethyl)-[2-(3,3,3-trifluoropropanoylamino)acetyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 157351819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).