9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid

C50H71N5O13S — CID 161340617

IUPAC9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid
SMILESCCOOC(=O)C(C)C[C@H](Cc1ccc(O)c(NC(=O)CCCCC(=O)C#CC(=O)O)c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1
InChIInChI=1S/C50H71N5O13S/c1-10-31(5)37(27-43(59)40-17-14-15-23-54(40)8)49(64)55(9)41(30(3)4)28-44(67-33(7)56)48-53-39(29-69-48)47(63)51-35(24-32(6)50(65)68-66-11-2)25-34-19-21-42(58)38(26-34)52-45(60)18-13-12-16-36(57)20-22-46(61)62/h19,21,26,29-32,35,37,40-41,44,58H,10-18,23-25,27-28H2,1-9H3,(H,51,63)(H,52,60)(H,61,62)/t31-,32?,35+,37-,40+,41+,44+/m0/s1
InChIKeyVMPOYEBUJRBXRO-NFULBLPDSA-N
MW982.21 g/mol
LogP6.45
Rot. Bonds27

About 9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid

9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid (PubChem CID 161340617) has the molecular formula C50H71N5O13S and a molecular weight of 982.21 g/mol. Its IUPAC name is 9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid.

Molecular Properties

Compound Name9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid
PubChem CID161340617
Molecular FormulaC50H71N5O13S
Molecular Weight982.21 g/mol
Exact Mass981.48
IUPAC Name9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid
SMILESCCOOC(=O)C(C)C[C@H](Cc1ccc(O)c(NC(=O)CCCCC(=O)C#CC(=O)O)c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1
InChIInChI=1S/C50H71N5O13S/c1-10-31(5)37(27-43(59)40-17-14-15-23-54(40)8)49(64)55(9)41(30(3)4)28-44(67-33(7)56)48-53-39(29-69-48)47(63)51-35(24-32(6)50(65)68-66-11-2)25-34-19-21-42(58)38(26-34)52-45(60)18-13-12-16-36(57)20-22-46(61)62/h19,21,26,29-32,35,37,40-41,44,58H,10-18,23-25,27-28H2,1-9H3,(H,51,63)(H,52,60)(H,61,62)/t31-,32?,35+,37-,40+,41+,44+/m0/s1
InChIKeyVMPOYEBUJRBXRO-NFULBLPDSA-N
XLogP6.45
TPSA248.14 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.21
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid with MolForge

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Related Compounds

carbon dioxide;[(1R,3R)-1-[4-[[(2R)-1-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
CID 158129893
[(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2R,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate;carbon dioxide
CID 160516600
(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]-5-[3-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382029
(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-[4-(phosphonooxymethoxy)-3-(4-sulfanylbutanoylamino)phenyl]pentanoic acid
CID 161270833
[(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
CID 158419459
(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-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
[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
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-phosphonooxycarbonyloxyphenyl]-2-methylpentanoic acid
CID 160628431
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382035
(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]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid
CID 159736878
(Z)-4-[2-[[2-[3-[5-[(2R)-2-[[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]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid
CID 158027420

Frequently Asked Questions

What is the IUPAC name of 9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid?
The IUPAC name of 9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid (CID 161340617) is 9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid.
What is the SMILES notation for 9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid?
The canonical SMILES for 9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid is CCOOC(=O)C(C)C[C@H](Cc1ccc(O)c(NC(=O)CCCCC(=O)C#CC(=O)O)c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1.
What is the InChIKey of 9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid?
The InChIKey is VMPOYEBUJRBXRO-NFULBLPDSA-N. The full InChI is InChI=1S/C50H71N5O13S/c1-10-31(5)37(27-43(59)40-17-14-15-23-54(40)8)49(64)55(9)41(30(3)4)28-44(67-33(7)56)48-53-39(29-69-48)47(63)51-35(24-32(6)50(65)68-66-11-2)25-34-19-21-42(58)38(26-34)52-45(60)18-13-12-16-36(57)20-22-46(61)62/h19,21,26,29-32,35,37,40-41,44,58H,10-18,23-25,27-28H2,1-9H3,(H,51,63)(H,52,60)(H,61,62)/t31-,32?,35+,37-,40+,41+,44+/m0/s1.
What are the key properties of 9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid?
9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid has a molecular weight of 982.21 g/mol, XLogP of 6.45, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[(2R)-2-[[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]-5-ethylperoxy-4-methyl-5-oxopentyl]-2-hydroxyanilino]-4,9-dioxonon-2-ynoic acid is sourced from PubChem (CID 161340617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).