(2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid

C24H26FN5O4 — CID 143710044

IUPAC(2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
SMILESC/N=C(\N)NCCC[C@H](NC(=O)c1cccn(Cc2ccc3cc(F)ccc3c2)c1=O)C(=O)O
InChIInChI=1S/C24H26FN5O4/c1-27-24(26)28-10-2-5-20(23(33)34)29-21(31)19-4-3-11-30(22(19)32)14-15-6-7-17-13-18(25)9-8-16(17)12-15/h3-4,6-9,11-13,20H,2,5,10,14H2,1H3,(H,29,31)(H,33,34)(H3,26,27,28)/t20-/m0/s1
InChIKeyMIWMIJPXCXEYSK-FQEVSTJZSA-N
MW467.50 g/mol
LogP1.69
Rot. Bonds9

About (2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid

(2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid (PubChem CID 143710044) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is (2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
PubChem CID143710044
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name(2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
SMILESC/N=C(\N)NCCC[C@H](NC(=O)c1cccn(Cc2ccc3cc(F)ccc3c2)c1=O)C(=O)O
InChIInChI=1S/C24H26FN5O4/c1-27-24(26)28-10-2-5-20(23(33)34)29-21(31)19-4-3-11-30(22(19)32)14-15-6-7-17-13-18(25)9-8-16(17)12-15/h3-4,6-9,11-13,20H,2,5,10,14H2,1H3,(H,29,31)(H,33,34)(H3,26,27,28)/t20-/m0/s1
InChIKeyMIWMIJPXCXEYSK-FQEVSTJZSA-N
XLogP1.69
TPSA138.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.69
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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Related Compounds

5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124
5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710062
(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 25156297
(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622138
(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
(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid
CID 25155209
(2R)-5-(carbamoylamino)-2-[[2-(6-fluoroindol-1-yl)acetyl]amino]pentanoic acid
CID 39313777
1-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-2-oxopyridine-3-carboxamide
CID 7597717
1-[[1-[(3-fluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-propylurea
CID 30859523
1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 7598014
2-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]hexanoic acid
CID 70799090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid (CID 143710044) is (2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid is C/N=C(\N)NCCC[C@H](NC(=O)c1cccn(Cc2ccc3cc(F)ccc3c2)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid?
The InChIKey is MIWMIJPXCXEYSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-27-24(26)28-10-2-5-20(23(33)34)29-21(31)19-4-3-11-30(22(19)32)14-15-6-7-17-13-18(25)9-8-16(17)12-15/h3-4,6-9,11-13,20H,2,5,10,14H2,1H3,(H,29,31)(H,33,34)(H3,26,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid?
(2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid has a molecular weight of 467.50 g/mol, XLogP of 1.69, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid is sourced from PubChem (CID 143710044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).