ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate

C41H64N4O6S — CID 158585217

IUPACethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
SMILESCCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OCC)cs1
InChIInChI=1S/C41H64N4O6S/c1-10-21-51-37(25-35(28(5)6)45(9)40(48)32(27(3)4)24-36(46)34-19-15-16-20-44(34)8)39-43-33(26-52-39)38(47)42-31(22-29(7)41(49)50-11-2)23-30-17-13-12-14-18-30/h12-14,17-18,26-29,31-32,34-35,37H,10-11,15-16,19-25H2,1-9H3,(H,42,47)/t29-,31+,32-,34+,35+,37+/m0/s1
InChIKeyPWAACJOWPXUUJE-JYUQNBHOSA-N
MW741.05 g/mol
LogP7.13
Rot. Bonds21

About ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate

ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate (PubChem CID 158585217) has the molecular formula C41H64N4O6S and a molecular weight of 741.05 g/mol. Its IUPAC name is ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
PubChem CID158585217
Molecular FormulaC41H64N4O6S
Molecular Weight741.05 g/mol
Exact Mass740.45
IUPAC Nameethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
SMILESCCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OCC)cs1
InChIInChI=1S/C41H64N4O6S/c1-10-21-51-37(25-35(28(5)6)45(9)40(48)32(27(3)4)24-36(46)34-19-15-16-20-44(34)8)39-43-33(26-52-39)38(47)42-31(22-29(7)41(49)50-11-2)23-30-17-13-12-14-18-30/h12-14,17-18,26-29,31-32,34-35,37H,10-11,15-16,19-25H2,1-9H3,(H,42,47)/t29-,31+,32-,34+,35+,37+/m0/s1
InChIKeyPWAACJOWPXUUJE-JYUQNBHOSA-N
XLogP7.13
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.05
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate with MolForge

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Related Compounds

[(1R,3R)-1-[4-[[(2R,4S)-5-hydroxy-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]pentyl] acetate
CID 158886763
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid;2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 157452068
methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 157175376
(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-2-(oxan-4-yl)-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 159112121
[4-methyl-3-[methyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[(4-methyl-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 161155097
benzyl (2S)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoate
CID 146513074
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
(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 158927688
methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 158925974
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 155805538
methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 58391082
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide
CID 161237617

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?
The IUPAC name of ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate (CID 158585217) is ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate.
What is the SMILES notation for ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?
The canonical SMILES for ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate is CCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OCC)cs1.
What is the InChIKey of ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?
The InChIKey is PWAACJOWPXUUJE-JYUQNBHOSA-N. The full InChI is InChI=1S/C41H64N4O6S/c1-10-21-51-37(25-35(28(5)6)45(9)40(48)32(27(3)4)24-36(46)34-19-15-16-20-44(34)8)39-43-33(26-52-39)38(47)42-31(22-29(7)41(49)50-11-2)23-30-17-13-12-14-18-30/h12-14,17-18,26-29,31-32,34-35,37H,10-11,15-16,19-25H2,1-9H3,(H,42,47)/t29-,31+,32-,34+,35+,37+/m0/s1.
What are the key properties of ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?
ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate has a molecular weight of 741.05 g/mol, XLogP of 7.13, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate is sourced from PubChem (CID 158585217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).