methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate

C31H44FN3O6S — CID 145146380

IUPACmethyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate
SMILESCOC(=O)C(C)CC(Cc1ccc(F)cc1)NC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)CC(C)C)OC(C)=O)n1
InChIInChI=1S/C31H44FN3O6S/c1-18(2)13-28(37)35(7)26(19(3)4)16-27(41-21(6)36)30-34-25(17-42-30)29(38)33-24(14-20(5)31(39)40-8)15-22-9-11-23(32)12-10-22/h9-12,17-20,24,26-27H,13-16H2,1-8H3,(H,33,38)
InChIKeyDPZGWAMHKPZCPM-UHFFFAOYSA-N
MW605.77 g/mol
LogP5.35
Rot. Bonds15

About methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate

methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate (PubChem CID 145146380) has the molecular formula C31H44FN3O6S and a molecular weight of 605.77 g/mol. Its IUPAC name is methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate
PubChem CID145146380
Molecular FormulaC31H44FN3O6S
Molecular Weight605.77 g/mol
Exact Mass605.29
IUPAC Namemethyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate
SMILESCOC(=O)C(C)CC(Cc1ccc(F)cc1)NC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)CC(C)C)OC(C)=O)n1
InChIInChI=1S/C31H44FN3O6S/c1-18(2)13-28(37)35(7)26(19(3)4)16-27(41-21(6)36)30-34-25(17-42-30)29(38)33-24(14-20(5)31(39)40-8)15-22-9-11-23(32)12-10-22/h9-12,17-20,24,26-27H,13-16H2,1-8H3,(H,33,38)
InChIKeyDPZGWAMHKPZCPM-UHFFFAOYSA-N
XLogP5.35
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate with MolForge

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Related Compounds

methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate
CID 156516344
methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 134493791
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-aminobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158558891
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516317
(2S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138725176
methyl 4-[[2-[1-acetyloxy-3-[(2-cyclopentyl-2-oxoacetyl)-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 142601628
ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol
CID 142601603
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 142601655
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 130343267
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521602
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516326
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118447359

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate?
The IUPAC name of methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate (CID 145146380) is methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate.
What is the SMILES notation for methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate?
The canonical SMILES for methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate is COC(=O)C(C)CC(Cc1ccc(F)cc1)NC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)CC(C)C)OC(C)=O)n1.
What is the InChIKey of methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate?
The InChIKey is DPZGWAMHKPZCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O6S/c1-18(2)13-28(37)35(7)26(19(3)4)16-27(41-21(6)36)30-34-25(17-42-30)29(38)33-24(14-20(5)31(39)40-8)15-22-9-11-23(32)12-10-22/h9-12,17-20,24,26-27H,13-16H2,1-8H3,(H,33,38).
What are the key properties of methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate?
methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate has a molecular weight of 605.77 g/mol, XLogP of 5.35, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate is sourced from PubChem (CID 145146380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).