[(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium

C25H39N7O6S+2 — CID 143389489

IUPAC[(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium
SMILESCC(C)C[C@@H](N)C(=O)[NH2+]NC(=O)CCCCCNC(=O)C1=CC=C([NH2+]/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)/p+2/b29-16+/t20-/m1/s1
InChIKeyMBZOCDPWFNBYBF-JHUOEDMDSA-P
MW565.70 g/mol
LogP-1.63
Rot. Bonds14

About [(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium

[(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium (PubChem CID 143389489) has the molecular formula C25H39N7O6S+2 and a molecular weight of 565.70 g/mol. Its IUPAC name is [(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium.

Molecular Properties

Compound Name[(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium
PubChem CID143389489
Molecular FormulaC25H39N7O6S+2
Molecular Weight565.70 g/mol
Exact Mass565.27
IUPAC Name[(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium
SMILESCC(C)C[C@@H](N)C(=O)[NH2+]NC(=O)CCCCCNC(=O)C1=CC=C([NH2+]/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)/p+2/b29-16+/t20-/m1/s1
InChIKeyMBZOCDPWFNBYBF-JHUOEDMDSA-P
XLogP-1.63
TPSA213.27 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 5-1.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium?
The IUPAC name of [(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium (CID 143389489) is [(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium.
What is the SMILES notation for [(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium?
The canonical SMILES for [(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium is CC(C)C[C@@H](N)C(=O)[NH2+]NC(=O)CCCCCNC(=O)C1=CC=C([NH2+]/N=C/c2ccccc2S(=O)(=O)O)NC1.
What is the InChIKey of [(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium?
The InChIKey is MBZOCDPWFNBYBF-JHUOEDMDSA-P. 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)/p+2/b29-16+/t20-/m1/s1.
What are the key properties of [(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium?
[(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium has a molecular weight of 565.70 g/mol, XLogP of -1.63, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-4-methylpentanoyl]-[6-[[6-[[(E)-(2-sulfophenyl)methylideneamino]azaniumyl]-1,2-dihydropyridine-3-carbonyl]amino]hexanoylamino]azanium is sourced from PubChem (CID 143389489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).