(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide

C24H26N6O3S — CID 71449612

IUPAC(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C24H26N6O3S/c25-22(26)18-8-6-17(7-9-18)15-29-24(31)21(14-16-4-2-1-3-5-16)30-34(32,33)20-12-10-19(11-13-20)23(27)28/h1-13,21,30H,14-15H2,(H3,25,26)(H3,27,28)(H,29,31)/t21-/m1/s1
InChIKeySAQHGQBWDVZZFQ-OAQYLSRUSA-N
MW478.58 g/mol
LogP1.46
Rot. Bonds10

About (2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 71449612) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is (2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID71449612
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C24H26N6O3S/c25-22(26)18-8-6-17(7-9-18)15-29-24(31)21(14-16-4-2-1-3-5-16)30-34(32,33)20-12-10-19(11-13-20)23(27)28/h1-13,21,30H,14-15H2,(H3,25,26)(H3,27,28)(H,29,31)/t21-/m1/s1
InChIKeySAQHGQBWDVZZFQ-OAQYLSRUSA-N
XLogP1.46
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 51.46
H-Bond Donors ≤ 56
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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Related Compounds

(2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide
CID 142636198
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 28561823
2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456314
(2S)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 41374144
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide
CID 94861743
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 15521687
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30167399

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide (CID 71449612) is (2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of (2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is SAQHGQBWDVZZFQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N6O3S/c25-22(26)18-8-6-17(7-9-18)15-29-24(31)21(14-16-4-2-1-3-5-16)30-34(32,33)20-12-10-19(11-13-20)23(27)28/h1-13,21,30H,14-15H2,(H3,25,26)(H3,27,28)(H,29,31)/t21-/m1/s1.
What are the key properties of (2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide?
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 478.58 g/mol, XLogP of 1.46, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 71449612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).