2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid

C23H27N5O6S — CID 18794067

IUPAC2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCCC(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)C2)cc1
InChIInChI=1S/C23H27N5O6S/c24-20(25)15-8-10-16(11-9-15)22(30)28-12-4-5-17(14-28)21(29)26-13-19(23(31)32)27-35(33,34)18-6-2-1-3-7-18/h1-3,6-11,17,19,27H,4-5,12-14H2,(H3,24,25)(H,26,29)(H,31,32)
InChIKeyYIVDNBRSASBFED-UHFFFAOYSA-N
MW501.57 g/mol
LogP0.37
Rot. Bonds9

About 2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid

2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 18794067) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID18794067
Molecular FormulaC23H27N5O6S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Name2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCCC(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)C2)cc1
InChIInChI=1S/C23H27N5O6S/c24-20(25)15-8-10-16(11-9-15)22(30)28-12-4-5-17(14-28)21(29)26-13-19(23(31)32)27-35(33,34)18-6-2-1-3-7-18/h1-3,6-11,17,19,27H,4-5,12-14H2,(H3,24,25)(H,26,29)(H,31,32)
InChIKeyYIVDNBRSASBFED-UHFFFAOYSA-N
XLogP0.37
TPSA182.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid
CID 54137432
2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 18794035
N-(2-amino-2-phenylethyl)-1-benzoylpiperidine-3-carboxamide
CID 119529448
N-(2-aminoethyl)-1-[4-(cyclopropylsulfamoyl)benzoyl]piperidine-3-carboxamide;hydrochloride
CID 119481027
2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 18330085
N-(benzenesulfonyl)-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 166232544
N-(2-amino-2-phenylethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119528013
N-(2-amino-2-phenylethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119527413
1-benzoyl-N-[(1-hydroxycyclopentyl)methyl]piperidine-3-carboxamide
CID 111333032
2-[(1-benzoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165825
2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456314
1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 50826971

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 18794067) is 2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)N2CCCC(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)C2)cc1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is YIVDNBRSASBFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6S/c24-20(25)15-8-10-16(11-9-15)22(30)28-12-4-5-17(14-28)21(29)26-13-19(23(31)32)27-35(33,34)18-6-2-1-3-7-18/h1-3,6-11,17,19,27H,4-5,12-14H2,(H3,24,25)(H,26,29)(H,31,32).
What are the key properties of 2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid?
2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 501.57 g/mol, XLogP of 0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[[1-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 18794067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).