2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C19H24N6O5S — CID 173214794

IUPAC2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(C)C[C@H](N)C(=O)NNC(=O)c1ccc(NN=Cc2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C19H24N6O5S/c1-12(2)9-15(20)19(27)25-24-18(26)14-7-8-17(21-10-14)23-22-11-13-5-3-4-6-16(13)31(28,29)30/h3-8,10-12,15H,9,20H2,1-2H3,(H,21,23)(H,24,26)(H,25,27)(H,28,29,30)/t15-/m0/s1
InChIKeyCYMGYAZCWFKTSS-HNNXBMFYSA-N
MW448.51 g/mol
LogP0.91
Rot. Bonds8

About 2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 173214794) has the molecular formula C19H24N6O5S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID173214794
Molecular FormulaC19H24N6O5S
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Name2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(C)C[C@H](N)C(=O)NNC(=O)c1ccc(NN=Cc2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C19H24N6O5S/c1-12(2)9-15(20)19(27)25-24-18(26)14-7-8-17(21-10-14)23-22-11-13-5-3-4-6-16(13)31(28,29)30/h3-8,10-12,15H,9,20H2,1-2H3,(H,21,23)(H,24,26)(H,25,27)(H,28,29,30)/t15-/m0/s1
InChIKeyCYMGYAZCWFKTSS-HNNXBMFYSA-N
XLogP0.91
TPSA175.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 173214794) is 2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CC(C)C[C@H](N)C(=O)NNC(=O)c1ccc(NN=Cc2ccccc2S(=O)(=O)O)nc1.
What is the InChIKey of 2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is CYMGYAZCWFKTSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N6O5S/c1-12(2)9-15(20)19(27)25-24-18(26)14-7-8-17(21-10-14)23-22-11-13-5-3-4-6-16(13)31(28,29)30/h3-8,10-12,15H,9,20H2,1-2H3,(H,21,23)(H,24,26)(H,25,27)(H,28,29,30)/t15-/m0/s1.
What are the key properties of 2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 448.51 g/mol, XLogP of 0.91, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 173214794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).