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

C35H47N3O6S — CID 156516344

IUPACmethyl (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
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1ccc2ccccc2c1)NC(=O)c1csc([C@@H](CC(C(C)C)N(C)C(=O)CC(C)C)OC(C)=O)n1
InChIInChI=1S/C35H47N3O6S/c1-21(2)15-32(40)38(7)30(22(3)4)19-31(44-24(6)39)34-37-29(20-45-34)33(41)36-28(16-23(5)35(42)43-8)18-25-13-14-26-11-9-10-12-27(26)17-25/h9-14,17,20-23,28,30-31H,15-16,18-19H2,1-8H3,(H,36,41)/t23-,28+,30?,31+/m0/s1
InChIKeyKKIRPADIZOGRCQ-FARJEFPGSA-N
MW637.84 g/mol
LogP6.36
Rot. Bonds15

About 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

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 (PubChem CID 156516344) has the molecular formula C35H47N3O6S and a molecular weight of 637.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID156516344
Molecular FormulaC35H47N3O6S
Molecular Weight637.84 g/mol
Exact Mass637.32
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1ccc2ccccc2c1)NC(=O)c1csc([C@@H](CC(C(C)C)N(C)C(=O)CC(C)C)OC(C)=O)n1
InChIInChI=1S/C35H47N3O6S/c1-21(2)15-32(40)38(7)30(22(3)4)19-31(44-24(6)39)34-37-29(20-45-34)33(41)36-28(16-23(5)35(42)43-8)18-25-13-14-26-11-9-10-12-27(26)17-25/h9-14,17,20-23,28,30-31H,15-16,18-19H2,1-8H3,(H,36,41)/t23-,28+,30?,31+/m0/s1
InChIKeyKKIRPADIZOGRCQ-FARJEFPGSA-N
XLogP6.36
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.84
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[(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(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-[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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](C)C[C@H](Cc1ccc2ccccc2c1)NC(=O)c1csc([C@@H](CC(C(C)C)N(C)C(=O)CC(C)C)OC(C)=O)n1.
What is the InChIKey of 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?
The InChIKey is KKIRPADIZOGRCQ-FARJEFPGSA-N. The full InChI is InChI=1S/C35H47N3O6S/c1-21(2)15-32(40)38(7)30(22(3)4)19-31(44-24(6)39)34-37-29(20-45-34)33(41)36-28(16-23(5)35(42)43-8)18-25-13-14-26-11-9-10-12-27(26)17-25/h9-14,17,20-23,28,30-31H,15-16,18-19H2,1-8H3,(H,36,41)/t23-,28+,30?,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 637.84 g/mol, XLogP of 6.36, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156516344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).