2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid

C25H37N7O6S — CID 143389490

IUPAC2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(C)C[C@@H](N)C(=O)NNC(=O)CCCCCNC(=O)C1=CC=C(N/N=C/c2ccccc2S(=O)(=O)O)NC1
InChIInChI=1S/C25H37N7O6S/c1-17(2)14-20(26)25(35)32-31-23(33)10-4-3-7-13-27-24(34)19-11-12-22(28-15-19)30-29-16-18-8-5-6-9-21(18)39(36,37)38/h5-6,8-9,11-12,16-17,20,28,30H,3-4,7,10,13-15,26H2,1-2H3,(H,27,34)(H,31,33)(H,32,35)(H,36,37,38)/b29-16+/t20-/m1/s1
InChIKeyMBZOCDPWFNBYBF-JHUOEDMDSA-N
MW563.68 g/mol
LogP0.43
Rot. Bonds14

About 2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid

2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 143389490) has the molecular formula C25H37N7O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID143389490
Molecular FormulaC25H37N7O6S
Molecular Weight563.68 g/mol
Exact Mass563.25
IUPAC Name2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(C)C[C@@H](N)C(=O)NNC(=O)CCCCCNC(=O)C1=CC=C(N/N=C/c2ccccc2S(=O)(=O)O)NC1
InChIInChI=1S/C25H37N7O6S/c1-17(2)14-20(26)25(35)32-31-23(33)10-4-3-7-13-27-24(34)19-11-12-22(28-15-19)30-29-16-18-8-5-6-9-21(18)39(36,37)38/h5-6,8-9,11-12,16-17,20,28,30H,3-4,7,10,13-15,26H2,1-2H3,(H,27,34)(H,31,33)(H,32,35)(H,36,37,38)/b29-16+/t20-/m1/s1
InChIKeyMBZOCDPWFNBYBF-JHUOEDMDSA-N
XLogP0.43
TPSA204.11 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 50.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid with MolForge

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Related Compounds

[(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium
CID 143014741
(E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium
CID 143014753
[(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium
CID 143389489
(2-Amino-4-methylpentanoyl)-[6-[[6-[[(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium
CID 163765596
2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid
CID 143014742
2-[[[3-[[6-[2-(2-Amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid
CID 163765597

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid (CID 143389490) is 2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid is CC(C)C[C@@H](N)C(=O)NNC(=O)CCCCCNC(=O)C1=CC=C(N/N=C/c2ccccc2S(=O)(=O)O)NC1.
What is the InChIKey of 2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is MBZOCDPWFNBYBF-JHUOEDMDSA-N. The full InChI is InChI=1S/C25H37N7O6S/c1-17(2)14-20(26)25(35)32-31-23(33)10-4-3-7-13-27-24(34)19-11-12-22(28-15-19)30-29-16-18-8-5-6-9-21(18)39(36,37)38/h5-6,8-9,11-12,16-17,20,28,30H,3-4,7,10,13-15,26H2,1-2H3,(H,27,34)(H,31,33)(H,32,35)(H,36,37,38)/b29-16+/t20-/m1/s1.
What are the key properties of 2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 563.68 g/mol, XLogP of 0.43, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[3-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 143389490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).