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

C24H29N5O6S — CID 54137432

IUPAC2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)N2CCCC(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)C2)cc1
InChIInChI=1S/C24H29N5O6S/c25-22(26)17-10-8-16(9-11-17)13-21(30)29-12-4-5-18(15-29)23(31)27-14-20(24(32)33)28-36(34,35)19-6-2-1-3-7-19/h1-3,6-11,18,20,28H,4-5,12-15H2,(H3,25,26)(H,27,31)(H,32,33)
InChIKeyNYRXURNDYGUOHZ-UHFFFAOYSA-N
MW515.59 g/mol
LogP0.30
Rot. Bonds10

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

2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 54137432) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID54137432
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)N2CCCC(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)C2)cc1
InChIInChI=1S/C24H29N5O6S/c25-22(26)17-10-8-16(9-11-17)13-21(30)29-12-4-5-18(15-29)23(31)27-14-20(24(32)33)28-36(34,35)19-6-2-1-3-7-19/h1-3,6-11,18,20,28H,4-5,12-15H2,(H3,25,26)(H,27,31)(H,32,33)
InChIKeyNYRXURNDYGUOHZ-UHFFFAOYSA-N
XLogP0.30
TPSA182.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 50.30
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-(4-carbamimidoylbenzoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 18794067
methyl 1-[2-[4-(4-carbamimidoylphenyl)phenyl]acetyl]piperidine-3-carboxylate;hydrochloride
CID 67674351
2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 18794035
2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 18330085
(3S)-1-(2-phenylacetyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94098690
acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 162318159
(2R)-4-methyl-2-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119363661
2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456314
N-(2-aminoethyl)-1-[3-(benzenesulfonamido)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119481380
N-[(2-hydroxycyclopentyl)methyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 111464083
4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide
CID 25031365
1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide
CID 25032202

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid (CID 54137432) is 2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(CC(=O)N2CCCC(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)C2)cc1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is NYRXURNDYGUOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c25-22(26)17-10-8-16(9-11-17)13-21(30)29-12-4-5-18(15-29)23(31)27-14-20(24(32)33)28-36(34,35)19-6-2-1-3-7-19/h1-3,6-11,18,20,28H,4-5,12-15H2,(H3,25,26)(H,27,31)(H,32,33).
What are the key properties of 2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid?
2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 515.59 g/mol, XLogP of 0.30, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 54137432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).