2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid

C32H33N4O3+ — CID 20707912

IUPAC2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)O)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1
InChIInChI=1S/C32H32N4O3/c1-36-18-6-11-27(21-36)24-13-15-25(16-14-24)31(37)35-29(17-12-22-7-3-2-4-8-22)28(32(38)39)20-23-9-5-10-26(19-23)30(33)34/h2-11,13-16,18-19,21,28-29H,12,17,20H2,1H3,(H4-,33,34,35,37,38,39)/p+1
InChIKeyIDYIAPYBNAMUIM-UHFFFAOYSA-O
MW521.64 g/mol
LogP4.14
Rot. Bonds11

About 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid

2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid (PubChem CID 20707912) has the molecular formula C32H33N4O3+ and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid
PubChem CID20707912
Molecular FormulaC32H33N4O3+
Molecular Weight521.64 g/mol
Exact Mass521.25
IUPAC Name2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid
SMILES[H]/N=C(\N)c1cccc(CC(C(=O)O)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1
InChIInChI=1S/C32H32N4O3/c1-36-18-6-11-27(21-36)24-13-15-25(16-14-24)31(37)35-29(17-12-22-7-3-2-4-8-22)28(32(38)39)20-23-9-5-10-26(19-23)30(33)34/h2-11,13-16,18-19,21,28-29H,12,17,20H2,1H3,(H4-,33,34,35,37,38,39)/p+1
InChIKeyIDYIAPYBNAMUIM-UHFFFAOYSA-O
XLogP4.14
TPSA120.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid with MolForge

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Related Compounds

Otamixaban
CID 5496659
Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36y
CID 44592693
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-4-yl-benzoylamino)-butyric acid methyl ester
CID 10094219
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-2-yl-benzoylamino)-butyric acid methyl ester
CID 44291046
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-2-yl)benzoyl]amino]butanoate
CID 44291050
Hydroxyethylamine-based inhibitor 17b
CID 6539273
3-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 44291049
(S)-3-{2-[Cyclopropyl-(3-piperidin-4-yl-benzoyl)-amino]-acetylamino}-3-pyridin-3-yl-propionic acid
CID 44301044
3-[3-(2-Benzoylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10500482
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
2-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 20707887

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid (CID 20707912) is 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid is [H]/N=C(\N)c1cccc(CC(C(=O)O)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1.
What is the InChIKey of 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid?
The InChIKey is IDYIAPYBNAMUIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32N4O3/c1-36-18-6-11-27(21-36)24-13-15-25(16-14-24)31(37)35-29(17-12-22-7-3-2-4-8-22)28(32(38)39)20-23-9-5-10-26(19-23)30(33)34/h2-11,13-16,18-19,21,28-29H,12,17,20H2,1H3,(H4-,33,34,35,37,38,39)/p+1.
What are the key properties of 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid?
2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid has a molecular weight of 521.64 g/mol, XLogP of 4.14, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 20707912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).