(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid

C17H27N5O4 — CID 25159101

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
SMILESCC(C)(C)Cn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O
InChIInChI=1S/C17H27N5O4/c1-17(2,3)10-22-9-5-6-11(14(22)24)13(23)21-12(15(25)26)7-4-8-20-16(18)19/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,21,23)(H,25,26)(H4,18,19,20)/t12-/m0/s1
InChIKeyXOLTUVLKQOSDNK-LBPRGKRZSA-N
MW365.43 g/mol
LogP0.13
Rot. Bonds8

About (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 25159101) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
PubChem CID25159101
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
SMILESCC(C)(C)Cn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O
InChIInChI=1S/C17H27N5O4/c1-17(2,3)10-22-9-5-6-11(14(22)24)13(23)21-12(15(25)26)7-4-8-20-16(18)19/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,21,23)(H,25,26)(H4,18,19,20)/t12-/m0/s1
InChIKeyXOLTUVLKQOSDNK-LBPRGKRZSA-N
XLogP0.13
TPSA152.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid (CID 25159101) is (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid is CC(C)(C)Cn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The InChIKey is XOLTUVLKQOSDNK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-17(2,3)10-22-9-5-6-11(14(22)24)13(23)21-12(15(25)26)7-4-8-20-16(18)19/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,21,23)(H,25,26)(H4,18,19,20)/t12-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 365.43 g/mol, XLogP of 0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 25159101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).