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

C35H51N5O7S — CID 156516326

IUPACmethyl (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
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H]2CCCCN2C)OC(C)=O)n1
InChIInChI=1S/C35H51N5O7S/c1-22(2)29(40(6)31(42)20-36-33(44)28-15-11-12-16-39(28)5)19-30(47-24(4)41)34-38-27(21-48-34)32(43)37-26(17-23(3)35(45)46-7)18-25-13-9-8-10-14-25/h8-10,13-14,21-23,26,28-30H,11-12,15-20H2,1-7H3,(H,36,44)(H,37,43)/t23-,26+,28+,29+,30+/m0/s1
InChIKeyISCMMEQJIAESMJ-KNQJXPLQSA-N
MW685.89 g/mol
LogP3.76
Rot. Bonds16

About 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

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 (PubChem CID 156516326) has the molecular formula C35H51N5O7S and a molecular weight of 685.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID156516326
Molecular FormulaC35H51N5O7S
Molecular Weight685.89 g/mol
Exact Mass685.35
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H]2CCCCN2C)OC(C)=O)n1
InChIInChI=1S/C35H51N5O7S/c1-22(2)29(40(6)31(42)20-36-33(44)28-15-11-12-16-39(28)5)19-30(47-24(4)41)34-38-27(21-48-34)32(43)37-26(17-23(3)35(45)46-7)18-25-13-9-8-10-14-25/h8-10,13-14,21-23,26,28-30H,11-12,15-20H2,1-7H3,(H,36,44)(H,37,43)/t23-,26+,28+,29+,30+/m0/s1
InChIKeyISCMMEQJIAESMJ-KNQJXPLQSA-N
XLogP3.76
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.89
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521615
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521613
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521419
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158689019
[1-[4-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-propylamino]pentyl] acetate
CID 123191552
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
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 155201912
4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 123277092
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclohexyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 122521813
(2S,4R)-4-[[2-[(1S,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456077
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 172790895
methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoate
CID 88973347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H]2CCCCN2C)OC(C)=O)n1.
What is the InChIKey of 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?
The InChIKey is ISCMMEQJIAESMJ-KNQJXPLQSA-N. The full InChI is InChI=1S/C35H51N5O7S/c1-22(2)29(40(6)31(42)20-36-33(44)28-15-11-12-16-39(28)5)19-30(47-24(4)41)34-38-27(21-48-34)32(43)37-26(17-23(3)35(45)46-7)18-25-13-9-8-10-14-25/h8-10,13-14,21-23,26,28-30H,11-12,15-20H2,1-7H3,(H,36,44)(H,37,43)/t23-,26+,28+,29+,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 685.89 g/mol, XLogP of 3.76, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156516326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).