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

C25H29N5O3S — CID 151802452

IUPAC(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(C)C)c1
InChIInChI=1S/C25H29N5O3S/c1-16(2)22(29-20-7-5-6-18(14-20)25(26)27)15-24(31)30-19-12-10-17(11-13-19)21-8-3-4-9-23(21)34(28,32)33/h3-14,16,22,29H,15H2,1-2H3,(H3,26,27)(H,30,31)(H2,28,32,33)/t22-/m0/s1
InChIKeyRYXCOBUIORTASP-QFIPXVFZSA-N
MW479.61 g/mol
LogP3.75
Rot. Bonds9

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

(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide (PubChem CID 151802452) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide.

Molecular Properties

Compound Name(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
PubChem CID151802452
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(C)C)c1
InChIInChI=1S/C25H29N5O3S/c1-16(2)22(29-20-7-5-6-18(14-20)25(26)27)15-24(31)30-19-12-10-17(11-13-19)21-8-3-4-9-23(21)34(28,32)33/h3-14,16,22,29H,15H2,1-2H3,(H3,26,27)(H,30,31)(H2,28,32,33)/t22-/m0/s1
InChIKeyRYXCOBUIORTASP-QFIPXVFZSA-N
XLogP3.75
TPSA151.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.75
H-Bond Donors ≤ 55
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

2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 150604958
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 157107198
2-(4-carbamimidoylphenoxy)-N-[3-(2-sulfamoylphenyl)phenyl]acetamide
CID 10295922
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 20747446

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide?
The IUPAC name of (3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide (CID 151802452) is (3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide.
What is the SMILES notation for (3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide?
The canonical SMILES for (3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide is [H]/N=C(\N)c1cccc(N[C@@H](CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(C)C)c1.
What is the InChIKey of (3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide?
The InChIKey is RYXCOBUIORTASP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-16(2)22(29-20-7-5-6-18(14-20)25(26)27)15-24(31)30-19-12-10-17(11-13-19)21-8-3-4-9-23(21)34(28,32)33/h3-14,16,22,29H,15H2,1-2H3,(H3,26,27)(H,30,31)(H2,28,32,33)/t22-/m0/s1.
What are the key properties of (3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide?
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide has a molecular weight of 479.61 g/mol, XLogP of 3.75, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide is sourced from PubChem (CID 151802452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).