(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C15H21N5O5 — CID 141307779

IUPAC(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)c1cccn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O
InChIInChI=1S/C15H21N5O5/c1-9(21)10-4-3-7-20(13(10)23)8-12(22)19-11(14(24)25)5-2-6-18-15(16)17/h3-4,7,11H,2,5-6,8H2,1H3,(H,19,22)(H,24,25)(H4,16,17,18)/t11-/m0/s1
InChIKeySBOSBJPIYLCHBR-NSHDSACASA-N
MW351.36 g/mol
LogP-1.33
Rot. Bonds9

About (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 141307779) has the molecular formula C15H21N5O5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID141307779
Molecular FormulaC15H21N5O5
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)c1cccn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O
InChIInChI=1S/C15H21N5O5/c1-9(21)10-4-3-7-20(13(10)23)8-12(22)19-11(14(24)25)5-2-6-18-15(16)17/h3-4,7,11H,2,5-6,8H2,1H3,(H,19,22)(H,24,25)(H4,16,17,18)/t11-/m0/s1
InChIKeySBOSBJPIYLCHBR-NSHDSACASA-N
XLogP-1.33
TPSA169.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

(2S)-5-carbamimidamido-2-({[1-(2,2-dimethylpropyl)-2-oxo-1,2-dihydropyridin-3-yl]carbonyl}amino)pentanoic acid.TFA
CID 86622116
(2S)-5-(diaminomethylideneamino)-2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 25156292
(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 25159101
(2S)-5-(diaminomethylideneamino)-2-[[6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid
CID 69040962
5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-oxododeca-2,4,6-trienoyl]amino]pentanoic acid
CID 89121989
(2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 89250508
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid
CID 141307771
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid
CID 141307772
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]pentanedioic acid
CID 141307774
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid
CID 141307778
(2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid
CID 141307784
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
CID 141307794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 141307779) is (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)c1cccn(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O.
What is the InChIKey of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is SBOSBJPIYLCHBR-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N5O5/c1-9(21)10-4-3-7-20(13(10)23)8-12(22)19-11(14(24)25)5-2-6-18-15(16)17/h3-4,7,11H,2,5-6,8H2,1H3,(H,19,22)(H,24,25)(H4,16,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 351.36 g/mol, XLogP of -1.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 141307779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).