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

C29H28N4O3S — CID 154082295

IUPAC(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C29H28N4O3S/c1-37(35,36)27-13-6-5-12-25(27)21-14-16-23(17-15-21)33-29(34)26(18-20-8-3-2-4-9-20)32-24-11-7-10-22(19-24)28(30)31/h2-17,19,26,32H,18H2,1H3,(H3,30,31)(H,33,34)/t26-/m0/s1
InChIKeyWOFAJXSOYZOXKQ-SANMLTNESA-N
MW512.64 g/mol
LogP4.70
Rot. Bonds9

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

(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide (PubChem CID 154082295) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
PubChem CID154082295
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C29H28N4O3S/c1-37(35,36)27-13-6-5-12-25(27)21-14-16-23(17-15-21)33-29(34)26(18-20-8-3-2-4-9-20)32-24-11-7-10-22(19-24)28(30)31/h2-17,19,26,32H,18H2,1H3,(H3,30,31)(H,33,34)/t26-/m0/s1
InChIKeyWOFAJXSOYZOXKQ-SANMLTNESA-N
XLogP4.70
TPSA125.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.70
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]pentanamide
CID 70081882
(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
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 10301912
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
CID 20870622
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936
[4-[4-[[(2S)-2-(3-carbamimidoylanilino)-3-pyridin-4-ylpropanoyl]amino]phenyl]-2-pyridinyl] carbamate
CID 70081545
2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 23646208
N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide
CID 89387202
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide (CID 154082295) is (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide is [H]/N=C(\N)c1cccc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1.
What is the InChIKey of (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide?
The InChIKey is WOFAJXSOYZOXKQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-37(35,36)27-13-6-5-12-25(27)21-14-16-23(17-15-21)33-29(34)26(18-20-8-3-2-4-9-20)32-24-11-7-10-22(19-24)28(30)31/h2-17,19,26,32H,18H2,1H3,(H3,30,31)(H,33,34)/t26-/m0/s1.
What are the key properties of (2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide?
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide has a molecular weight of 512.64 g/mol, XLogP of 4.70, 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]-3-phenylpropanamide is sourced from PubChem (CID 154082295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).