2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C36H43N7O9S — CID 59117541

IUPAC2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCc1ccc(COC2CCN(C(=O)[C@H]3CCN(C(=O)CCNC(=O)c4ccc(N/N=C\c5ccccc5S(=O)(=O)O)nc4)CC3C(=O)NO)CC2)cc1
InChIInChI=1S/C36H43N7O9S/c1-24-6-8-25(9-7-24)23-52-28-13-17-42(18-14-28)36(47)29-15-19-43(22-30(29)35(46)41-48)33(44)12-16-37-34(45)27-10-11-32(38-20-27)40-39-21-26-4-2-3-5-31(26)53(49,50)51/h2-11,20-21,28-30,48H,12-19,22-23H2,1H3,(H,37,45)(H,38,40)(H,41,46)(H,49,50,51)/b39-21-/t29-,30?/m0/s1
InChIKeyLFQPXNZUGWRMGJ-UYGYXAKRSA-N
MW749.85 g/mol
LogP2.38
Rot. Bonds13

About 2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 59117541) has the molecular formula C36H43N7O9S and a molecular weight of 749.85 g/mol. Its IUPAC name is 2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID59117541
Molecular FormulaC36H43N7O9S
Molecular Weight749.85 g/mol
Exact Mass749.28
IUPAC Name2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCc1ccc(COC2CCN(C(=O)[C@H]3CCN(C(=O)CCNC(=O)c4ccc(N/N=C\c5ccccc5S(=O)(=O)O)nc4)CC3C(=O)NO)CC2)cc1
InChIInChI=1S/C36H43N7O9S/c1-24-6-8-25(9-7-24)23-52-28-13-17-42(18-14-28)36(47)29-15-19-43(22-30(29)35(46)41-48)33(44)12-16-37-34(45)27-10-11-32(38-20-27)40-39-21-26-4-2-3-5-31(26)53(49,50)51/h2-11,20-21,28-30,48H,12-19,22-23H2,1H3,(H,37,45)(H,38,40)(H,41,46)(H,49,50,51)/b39-21-/t29-,30?/m0/s1
InChIKeyLFQPXNZUGWRMGJ-UYGYXAKRSA-N
XLogP2.38
TPSA219.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.85
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 59117541) is 2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is Cc1ccc(COC2CCN(C(=O)[C@H]3CCN(C(=O)CCNC(=O)c4ccc(N/N=C\c5ccccc5S(=O)(=O)O)nc4)CC3C(=O)NO)CC2)cc1.
What is the InChIKey of 2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is LFQPXNZUGWRMGJ-UYGYXAKRSA-N. The full InChI is InChI=1S/C36H43N7O9S/c1-24-6-8-25(9-7-24)23-52-28-13-17-42(18-14-28)36(47)29-15-19-43(22-30(29)35(46)41-48)33(44)12-16-37-34(45)27-10-11-32(38-20-27)40-39-21-26-4-2-3-5-31(26)53(49,50)51/h2-11,20-21,28-30,48H,12-19,22-23H2,1H3,(H,37,45)(H,38,40)(H,41,46)(H,49,50,51)/b39-21-/t29-,30?/m0/s1.
What are the key properties of 2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 749.85 g/mol, XLogP of 2.38, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 59117541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).