2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C39H41N5O6S — CID 59078031

IUPAC2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCc1ccc(CC2=Cc3ccc(C4(C(=O)NCCCNC(=O)c5ccc(N/N=C/c6ccccc6S(=O)(=O)O)nc5)CCCC4)cc3OC2)cc1
InChIInChI=1S/C39H41N5O6S/c1-27-9-11-28(12-10-27)21-29-22-30-13-15-33(23-34(30)50-26-29)39(17-4-5-18-39)38(46)41-20-6-19-40-37(45)32-14-16-36(42-24-32)44-43-25-31-7-2-3-8-35(31)51(47,48)49/h2-3,7-16,22-25H,4-6,17-21,26H2,1H3,(H,40,45)(H,41,46)(H,42,44)(H,47,48,49)/b43-25+
InChIKeyQLCASBOFFQVQMR-HYNHWIHPSA-N
MW707.85 g/mol
LogP5.85
Rot. Bonds13

About 2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 59078031) has the molecular formula C39H41N5O6S and a molecular weight of 707.85 g/mol. Its IUPAC name is 2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID59078031
Molecular FormulaC39H41N5O6S
Molecular Weight707.85 g/mol
Exact Mass707.28
IUPAC Name2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCc1ccc(CC2=Cc3ccc(C4(C(=O)NCCCNC(=O)c5ccc(N/N=C/c6ccccc6S(=O)(=O)O)nc5)CCCC4)cc3OC2)cc1
InChIInChI=1S/C39H41N5O6S/c1-27-9-11-28(12-10-27)21-29-22-30-13-15-33(23-34(30)50-26-29)39(17-4-5-18-39)38(46)41-20-6-19-40-37(45)32-14-16-36(42-24-32)44-43-25-31-7-2-3-8-35(31)51(47,48)49/h2-3,7-16,22-25H,4-6,17-21,26H2,1H3,(H,40,45)(H,41,46)(H,42,44)(H,47,48,49)/b43-25+
InChIKeyQLCASBOFFQVQMR-HYNHWIHPSA-N
XLogP5.85
TPSA159.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.85
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 91361297
2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59643813
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
2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59642072
2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 173214794
(2R)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 142212965
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10148031
(2E)-3-[[7-[[(1-hydroxyimidazol-2-yl)amino]methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid
CID 59040659
3-[2-[5-[[5-oxo-1-[(E)-prop-1-enyl]-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentoxy]-6-[4-oxo-4-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]butoxy]phenyl]propanoic acid
CID 10129700
2-[(2R,11R,14R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 59045245
2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 58635064
2-[(2R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[(2Z)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 172985702

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 59078031) is 2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is Cc1ccc(CC2=Cc3ccc(C4(C(=O)NCCCNC(=O)c5ccc(N/N=C/c6ccccc6S(=O)(=O)O)nc5)CCCC4)cc3OC2)cc1.
What is the InChIKey of 2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is QLCASBOFFQVQMR-HYNHWIHPSA-N. The full InChI is InChI=1S/C39H41N5O6S/c1-27-9-11-28(12-10-27)21-29-22-30-13-15-33(23-34(30)50-26-29)39(17-4-5-18-39)38(46)41-20-6-19-40-37(45)32-14-16-36(42-24-32)44-43-25-31-7-2-3-8-35(31)51(47,48)49/h2-3,7-16,22-25H,4-6,17-21,26H2,1H3,(H,40,45)(H,41,46)(H,42,44)(H,47,48,49)/b43-25+.
What are the key properties of 2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 707.85 g/mol, XLogP of 5.85, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 59078031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).