(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

C40H60N4O7S — CID 159112121

IUPAC(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
SMILESCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C1CCOCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C40H60N4O7S/c1-7-51-36(38-42-32(25-52-38)37(46)41-30(21-27(4)40(48)49)22-28-13-9-8-10-14-28)24-34(26(2)3)44(6)39(47)31(29-16-19-50-20-17-29)23-35(45)33-15-11-12-18-43(33)5/h8-10,13-14,25-27,29-31,33-34,36H,7,11-12,15-24H2,1-6H3,(H,41,46)(H,48,49)/t27-,30+,31-,33+,34+,36+/m0/s1
InChIKeyCNXFMERYPHCZHZ-JEHPKUIMSA-N
MW741.01 g/mol
LogP6.03
Rot. Bonds19

About (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

(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 (PubChem CID 159112121) has the molecular formula C40H60N4O7S and a molecular weight of 741.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159112121
Molecular FormulaC40H60N4O7S
Molecular Weight741.01 g/mol
Exact Mass740.42
IUPAC Name(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
SMILESCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C1CCOCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C40H60N4O7S/c1-7-51-36(38-42-32(25-52-38)37(46)41-30(21-27(4)40(48)49)22-28-13-9-8-10-14-28)24-34(26(2)3)44(6)39(47)31(29-16-19-50-20-17-29)23-35(45)33-15-11-12-18-43(33)5/h8-10,13-14,25-27,29-31,33-34,36H,7,11-12,15-24H2,1-6H3,(H,41,46)(H,48,49)/t27-,30+,31-,33+,34+,36+/m0/s1
InChIKeyCNXFMERYPHCZHZ-JEHPKUIMSA-N
XLogP6.03
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.01
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-2-(oxetan-3-yl)-4-oxobutanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
CID 157407614
[(1R,3R)-3-[[(2S)-2-cyclohexyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 159769935
(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
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
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
CID 157407615
2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 137407012
(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
(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
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 156516331
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C1CCOCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.
What is the InChIKey of (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?
The InChIKey is CNXFMERYPHCZHZ-JEHPKUIMSA-N. The full InChI is InChI=1S/C40H60N4O7S/c1-7-51-36(38-42-32(25-52-38)37(46)41-30(21-27(4)40(48)49)22-28-13-9-8-10-14-28)24-34(26(2)3)44(6)39(47)31(29-16-19-50-20-17-29)23-35(45)33-15-11-12-18-43(33)5/h8-10,13-14,25-27,29-31,33-34,36H,7,11-12,15-24H2,1-6H3,(H,41,46)(H,48,49)/t27-,30+,31-,33+,34+,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 741.01 g/mol, XLogP of 6.03, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159112121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).