(2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide

C26H36N6O6S — CID 58594951

IUPAC(2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)O)cc1
InChIInChI=1S/C26H36N6O6S/c1-15(2)13-22(25(35)29-14-18-5-7-19(8-6-18)24(27)28)31-26(36)23(16(3)33)32-39(37,38)21-11-9-20(10-12-21)30-17(4)34/h5-12,15-16,22-23,32-33H,13-14H2,1-4H3,(H3,27,28)(H,29,35)(H,30,34)(H,31,36)/t16?,22-,23+/m0/s1
InChIKeyMQJYNEVMOMUDJM-HHBYWCROSA-N
MW560.68 g/mol
LogP0.80
Rot. Bonds13

About (2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide

(2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide (PubChem CID 58594951) has the molecular formula C26H36N6O6S and a molecular weight of 560.68 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide
PubChem CID58594951
Molecular FormulaC26H36N6O6S
Molecular Weight560.68 g/mol
Exact Mass560.24
IUPAC Name(2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)O)cc1
InChIInChI=1S/C26H36N6O6S/c1-15(2)13-22(25(35)29-14-18-5-7-19(8-6-18)24(27)28)31-26(36)23(16(3)33)32-39(37,38)21-11-9-20(10-12-21)30-17(4)34/h5-12,15-16,22-23,32-33H,13-14H2,1-4H3,(H3,27,28)(H,29,35)(H,30,34)(H,31,36)/t16?,22-,23+/m0/s1
InChIKeyMQJYNEVMOMUDJM-HHBYWCROSA-N
XLogP0.80
TPSA203.57 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen
CID 158014415
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide
CID 58594923
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen
CID 159038172
(2S)-2-(carbamoylamino)-4-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 9219440
(2R,3R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2325636
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 15521687
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-4-methylpentanamide
CID 104903275
(2S)-2-[[(2R,3R)-2-(benzylsulfonylamino)-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide
CID 24851685
N-[(4-carbamimidoylphenyl)methyl]-2-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 73052178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide (CID 58594951) is (2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)O)cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide?
The InChIKey is MQJYNEVMOMUDJM-HHBYWCROSA-N. The full InChI is InChI=1S/C26H36N6O6S/c1-15(2)13-22(25(35)29-14-18-5-7-19(8-6-18)24(27)28)31-26(36)23(16(3)33)32-39(37,38)21-11-9-20(10-12-21)30-17(4)34/h5-12,15-16,22-23,32-33H,13-14H2,1-4H3,(H3,27,28)(H,29,35)(H,30,34)(H,31,36)/t16?,22-,23+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide?
(2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide has a molecular weight of 560.68 g/mol, XLogP of 0.80, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide is sourced from PubChem (CID 58594951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).