(2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid

C17H27N5O4 — CID 69040962

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid
SMILESCC(C)(C)Cc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]1
InChIInChI=1S/C17H27N5O4/c1-17(2,3)9-10-6-7-11(13(23)21-10)14(24)22-12(15(25)26)5-4-8-20-16(18)19/h6-7,12H,4-5,8-9H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t12-/m0/s1
InChIKeyORCQXVSVOGDGHH-LBPRGKRZSA-N
MW365.43 g/mol
LogP0.20
Rot. Bonds8

About (2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 69040962) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid
PubChem CID69040962
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid
SMILESCC(C)(C)Cc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]1
InChIInChI=1S/C17H27N5O4/c1-17(2,3)9-10-6-7-11(13(23)21-10)14(24)22-12(15(25)26)5-4-8-20-16(18)19/h6-7,12H,4-5,8-9H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t12-/m0/s1
InChIKeyORCQXVSVOGDGHH-LBPRGKRZSA-N
XLogP0.20
TPSA163.66 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid (CID 69040962) is (2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid is CC(C)(C)Cc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The InChIKey is ORCQXVSVOGDGHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-17(2,3)9-10-6-7-11(13(23)21-10)14(24)22-12(15(25)26)5-4-8-20-16(18)19/h6-7,12H,4-5,8-9H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t12-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 365.43 g/mol, XLogP of 0.20, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 69040962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).