(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H64N6O9S2 — CID 172987776

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCOc2ccc(/C=N/NC(=O)c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C60H64N6O9S2/c1-36(39-14-18-41(19-15-39)54-37(2)61-35-76-54)63-58(73)49-31-46(69)34-66(49)59(74)56(60(3,4)5)64-51(70)11-9-7-6-8-10-30-75-47-27-12-38(13-28-47)33-62-65-57(72)43-20-16-40(17-21-43)53(71)52-48-29-26-45(68)32-50(48)77-55(52)42-22-24-44(67)25-23-42/h12-29,32-33,35-36,46,49,56,67-69H,6-11,30-31,34H2,1-5H3,(H,63,73)(H,64,70)(H,65,72)/b62-33+/t36-,46+,49-,56+/m0/s1
InChIKeyQCNCIEJIBXYZPU-NRUGZTNOSA-N
MW1077.34 g/mol
LogP10.50
Rot. Bonds21

About (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 172987776) has the molecular formula C60H64N6O9S2 and a molecular weight of 1077.34 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID172987776
Molecular FormulaC60H64N6O9S2
Molecular Weight1077.34 g/mol
Exact Mass1076.42
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCOc2ccc(/C=N/NC(=O)c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C60H64N6O9S2/c1-36(39-14-18-41(19-15-39)54-37(2)61-35-76-54)63-58(73)49-31-46(69)34-66(49)59(74)56(60(3,4)5)64-51(70)11-9-7-6-8-10-30-75-47-27-12-38(13-28-47)33-62-65-57(72)43-20-16-40(17-21-43)53(71)52-48-29-26-45(68)32-50(48)77-55(52)42-22-24-44(67)25-23-42/h12-29,32-33,35-36,46,49,56,67-69H,6-11,30-31,34H2,1-5H3,(H,63,73)(H,64,70)(H,65,72)/b62-33+/t36-,46+,49-,56+/m0/s1
InChIKeyQCNCIEJIBXYZPU-NRUGZTNOSA-N
XLogP10.50
TPSA219.85 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001077.34
LogP ≤ 510.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 172987735
(2S,4R)-1-[2-[8-[cyclobutyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175190176
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155564033
(2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155524818
(2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 155516852
(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[2-(4-hydroxy-2-methylphenyl)pyrimidin-5-yl]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176906307
(2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170330058
6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 155706069
6-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 139331473
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167520233
1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175472756
[15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate
CID 170429560

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 172987776) is (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCOc2ccc(/C=N/NC(=O)c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is QCNCIEJIBXYZPU-NRUGZTNOSA-N. The full InChI is InChI=1S/C60H64N6O9S2/c1-36(39-14-18-41(19-15-39)54-37(2)61-35-76-54)63-58(73)49-31-46(69)34-66(49)59(74)56(60(3,4)5)64-51(70)11-9-7-6-8-10-30-75-47-27-12-38(13-28-47)33-62-65-57(72)43-20-16-40(17-21-43)53(71)52-48-29-26-45(68)32-50(48)77-55(52)42-22-24-44(67)25-23-42/h12-29,32-33,35-36,46,49,56,67-69H,6-11,30-31,34H2,1-5H3,(H,63,73)(H,64,70)(H,65,72)/b62-33+/t36-,46+,49-,56+/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1077.34 g/mol, XLogP of 10.50, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[8-[4-[(E)-[[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172987776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).