(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide

C25H28N4O3S — CID 70081882

IUPAC(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](CCC)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H28N4O3S/c1-3-7-22(28-20-9-6-8-18(16-20)24(26)27)25(30)29-19-14-12-17(13-15-19)21-10-4-5-11-23(21)33(2,31)32/h4-6,8-16,22,28H,3,7H2,1-2H3,(H3,26,27)(H,29,30)/t22-/m0/s1
InChIKeyDHGNSWSHEBPQAF-QFIPXVFZSA-N
MW464.59 g/mol
LogP4.26
Rot. Bonds9

About (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide

(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide (PubChem CID 70081882) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
PubChem CID70081882
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](CCC)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H28N4O3S/c1-3-7-22(28-20-9-6-8-18(16-20)24(26)27)25(30)29-19-14-12-17(13-15-19)21-10-4-5-11-23(21)33(2,31)32/h4-6,8-16,22,28H,3,7H2,1-2H3,(H3,26,27)(H,29,30)/t22-/m0/s1
InChIKeyDHGNSWSHEBPQAF-QFIPXVFZSA-N
XLogP4.26
TPSA125.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.26
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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Related Compounds

(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 10301912
2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
CID 20870622
N-[4-(2-methylsulfonylphenyl)phenyl]-2-(phenylcarbamoylamino)hexanamide
CID 10184271
2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 142086544
N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide
CID 89387202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
The IUPAC name of (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide (CID 70081882) is (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide.
What is the SMILES notation for (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
The canonical SMILES for (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide is [H]/N=C(\N)c1cccc(N[C@@H](CCC)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1.
What is the InChIKey of (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
The InChIKey is DHGNSWSHEBPQAF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-3-7-22(28-20-9-6-8-18(16-20)24(26)27)25(30)29-19-14-12-17(13-15-19)21-10-4-5-11-23(21)33(2,31)32/h4-6,8-16,22,28H,3,7H2,1-2H3,(H3,26,27)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide has a molecular weight of 464.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide is sourced from PubChem (CID 70081882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).