(2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide

C26H30N4O3S — CID 142636198

IUPAC(2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(CCC)cc2)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H30N4O3S/c1-2-7-19-12-14-23(15-13-19)34(32,33)30-24(17-21-10-6-11-22(16-21)25(27)28)26(31)29-18-20-8-4-3-5-9-20/h3-6,8-16,24,30H,2,7,17-18H2,1H3,(H3,27,28)(H,29,31)/t24-/m0/s1
InChIKeyMGWLFORWFZDKSP-DEOSSOPVSA-N
MW478.62 g/mol
LogP3.13
Rot. Bonds11

About (2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide

(2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide (PubChem CID 142636198) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is (2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide
PubChem CID142636198
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name(2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(CCC)cc2)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H30N4O3S/c1-2-7-19-12-14-23(15-13-19)34(32,33)30-24(17-21-10-6-11-22(16-21)25(27)28)26(31)29-18-20-8-4-3-5-9-20/h3-6,8-16,24,30H,2,7,17-18H2,1H3,(H3,27,28)(H,29,31)/t24-/m0/s1
InChIKeyMGWLFORWFZDKSP-DEOSSOPVSA-N
XLogP3.13
TPSA125.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 28561823
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
(2S)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 41374144
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide
CID 58594928
ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate
CID 10624948
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
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28538144

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide (CID 142636198) is (2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(CCC)cc2)C(=O)NCc2ccccc2)c1.
What is the InChIKey of (2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide?
The InChIKey is MGWLFORWFZDKSP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-2-7-19-12-14-23(15-13-19)34(32,33)30-24(17-21-10-6-11-22(16-21)25(27)28)26(31)29-18-20-8-4-3-5-9-20/h3-6,8-16,24,30H,2,7,17-18H2,1H3,(H3,27,28)(H,29,31)/t24-/m0/s1.
What are the key properties of (2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide?
(2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide has a molecular weight of 478.62 g/mol, XLogP of 3.13, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 142636198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).