2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C33H40Cl2N6O5S — CID 91117912

About 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 91117912) has the molecular formula C33H40Cl2N6O5S and a molecular weight of 703.69 g/mol. Its IUPAC name is 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
• PubChem CID: 91117912
• Molecular Formula: C33H40Cl2N6O5S
• Molecular Weight: 703.69 g/mol
• Exact Mass: 702.22
• IUPAC Name: 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
• SMILES: Cc1c(Cl)ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCC(=O)N(CCN2CCCC2)Cc2ccc(C(N)=NO)cc2)c1Cl
• InChI: InChI=1S/C33H40Cl2N6O5S/c1-24-28(34)13-14-29(32(24)35)47(45,46)41(18-15-25-7-3-2-4-8-25)23-30(42)37-21-31(43)40(20-19-39-16-5-6-17-39)22-26-9-11-27(12-10-26)33(36)38-44/h2-4,7-14,44H,5-6,15-23H2,1H3,(H2,36,38)(H,37,42)
• InChIKey: KDMPNOWQQAJBKX-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 148.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The IUPAC name of 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 91117912) is 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

What is the SMILES notation for 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The canonical SMILES for 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is Cc1c(Cl)ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCC(=O)N(CCN2CCCC2)Cc2ccc(C(N)=NO)cc2)c1Cl.

What is the InChIKey of 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The InChIKey is KDMPNOWQQAJBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N6O5S/c1-24-28(34)13-14-29(32(24)35)47(45,46)41(18-15-25-7-3-2-4-8-25)23-30(42)37-21-31(43)40(20-19-39-16-5-6-17-39)22-26-9-11-27(12-10-26)33(36)38-44/h2-4,7-14,44H,5-6,15-23H2,1H3,(H2,36,38)(H,37,42).

What are the key properties of 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 703.69 g/mol, XLogP of 3.87, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 91117912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).