1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid

C31H44N4O5S — CID 4713415

IUPAC1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C31H44N4O5S/c1-18(2)24-15-25(19(3)4)28(26(16-24)20(5)6)41(39,40)34-27(14-21-9-7-10-22(13-21)29(32)33)30(36)35-12-8-11-23(17-35)31(37)38/h7,9-10,13,15-16,18-20,23,27,34H,8,11-12,14,17H2,1-6H3,(H3,32,33)(H,37,38)
InChIKeyAPYYAMRNTXCSIO-UHFFFAOYSA-N
MW584.78 g/mol
LogP4.55
Rot. Bonds11

About 1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid

1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid (PubChem CID 4713415) has the molecular formula C31H44N4O5S and a molecular weight of 584.78 g/mol. Its IUPAC name is 1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid
PubChem CID4713415
Molecular FormulaC31H44N4O5S
Molecular Weight584.78 g/mol
Exact Mass584.30
IUPAC Name1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C31H44N4O5S/c1-18(2)24-15-25(19(3)4)28(26(16-24)20(5)6)41(39,40)34-27(14-21-9-7-10-22(13-21)29(32)33)30(36)35-12-8-11-23(17-35)31(37)38/h7,9-10,13,15-16,18-20,23,27,34H,8,11-12,14,17H2,1-6H3,(H3,32,33)(H,37,38)
InChIKeyAPYYAMRNTXCSIO-UHFFFAOYSA-N
XLogP4.55
TPSA153.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid (CID 4713415) is 1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid is [H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid?
The InChIKey is APYYAMRNTXCSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5S/c1-18(2)24-15-25(19(3)4)28(26(16-24)20(5)6)41(39,40)34-27(14-21-9-7-10-22(13-21)29(32)33)30(36)35-12-8-11-23(17-35)31(37)38/h7,9-10,13,15-16,18-20,23,27,34H,8,11-12,14,17H2,1-6H3,(H3,32,33)(H,37,38).
What are the key properties of 1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid?
1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid has a molecular weight of 584.78 g/mol, XLogP of 4.55, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4713415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).