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

C25H37N7O6S — CID 163765597

IUPAC2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(C)CC(N)C(=O)NNC(=O)CCCCCNC(=O)C1=CC=C(NN=Cc2ccccc2S(=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)
InChIKeyMBZOCDPWFNBYBF-UHFFFAOYSA-N
MW563.68 g/mol
LogP0.43
Rot. Bonds14

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

2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 163765597) has the molecular formula C25H37N7O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID163765597
Molecular FormulaC25H37N7O6S
Molecular Weight563.68 g/mol
Exact Mass563.25
IUPAC Name2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(C)CC(N)C(=O)NNC(=O)CCCCCNC(=O)C1=CC=C(NN=Cc2ccccc2S(=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)
InChIKeyMBZOCDPWFNBYBF-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid (CID 163765597) is 2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid is CC(C)CC(N)C(=O)NNC(=O)CCCCCNC(=O)C1=CC=C(NN=Cc2ccccc2S(=O)(=O)O)NC1.
What is the InChIKey of 2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is MBZOCDPWFNBYBF-UHFFFAOYSA-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).
What are the key properties of 2-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[[[3-[[6-[2-(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-[[[3-[[6-[2-(2-amino-4-methylpentanoyl)hydrazinyl]-6-oxohexyl]carbamoyl]-1,2-dihydropyridin-6-yl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 163765597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).