(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid

C20H23BrN4O4 — CID 25156297

IUPAC(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
SMILESC/C(N)=N\CCC[C@H](NC(=O)c1cccn(Cc2ccc(Br)cc2)c1=O)C(=O)O
InChIInChI=1S/C20H23BrN4O4/c1-13(22)23-10-2-5-17(20(28)29)24-18(26)16-4-3-11-25(19(16)27)12-14-6-8-15(21)9-7-14/h3-4,6-9,11,17H,2,5,10,12H2,1H3,(H2,22,23)(H,24,26)(H,28,29)/t17-/m0/s1
InChIKeyJNFVDTFUSVYOHQ-KRWDZBQOSA-N
MW463.33 g/mol
LogP2.00
Rot. Bonds9

About (2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid

(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 25156297) has the molecular formula C20H23BrN4O4 and a molecular weight of 463.33 g/mol. Its IUPAC name is (2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
PubChem CID25156297
Molecular FormulaC20H23BrN4O4
Molecular Weight463.33 g/mol
Exact Mass462.09
IUPAC Name(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
SMILESC/C(N)=N\CCC[C@H](NC(=O)c1cccn(Cc2ccc(Br)cc2)c1=O)C(=O)O
InChIInChI=1S/C20H23BrN4O4/c1-13(22)23-10-2-5-17(20(28)29)24-18(26)16-4-3-11-25(19(16)27)12-14-6-8-15(21)9-7-14/h3-4,6-9,11,17H,2,5,10,12H2,1H3,(H2,22,23)(H,24,26)(H,28,29)/t17-/m0/s1
InChIKeyJNFVDTFUSVYOHQ-KRWDZBQOSA-N
XLogP2.00
TPSA126.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
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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Related Compounds

(2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622171
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 25155211
5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124
(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622138
(2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
CID 143710044
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
(2R)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid;methyl (2R)-5-(1-aminoethylideneamino)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoate;2,2,2-trifluoroacetaldehyde
CID 162148557
tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate
CID 59775001
(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid
CID 25155209
5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710062
N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide
CID 143710227
(2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 89250492

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid (CID 25156297) is (2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid is C/C(N)=N\CCC[C@H](NC(=O)c1cccn(Cc2ccc(Br)cc2)c1=O)C(=O)O.
What is the InChIKey of (2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The InChIKey is JNFVDTFUSVYOHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23BrN4O4/c1-13(22)23-10-2-5-17(20(28)29)24-18(26)16-4-3-11-25(19(16)27)12-14-6-8-15(21)9-7-14/h3-4,6-9,11,17H,2,5,10,12H2,1H3,(H2,22,23)(H,24,26)(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 463.33 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 25156297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).