4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide

C33H34ClN8O6S+ — CID 54307800

About 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide

4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide (PubChem CID 54307800) has the molecular formula C33H34ClN8O6S+ and a molecular weight of 706.20 g/mol. Its IUPAC name is 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide
• PubChem CID: 54307800
• Molecular Formula: C33H34ClN8O6S+
• Molecular Weight: 706.20 g/mol
• Exact Mass: 705.20
• IUPAC Name: 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)C3=CC(C(=O)C=Cc4ccc(S(=O)CCCl)cc4)=C[N+]3(C)NC=O)cn2C)cc1C(=O)NCCC#N
• InChI: InChI=1S/C33H33ClN8O6S/c1-40-18-24(16-27(40)31(45)36-13-4-12-35)38-32(46)28-17-25(19-41(28)2)39-33(47)29-15-23(20-42(29,3)37-21-43)30(44)10-7-22-5-8-26(9-6-22)49(48)14-11-34/h5-10,15-21H,4,11,13-14H2,1-3H3,(H3-,36,37,38,39,43,45,46,47)/p+1
• InChIKey: YHNSTIYJTYUJTB-UHFFFAOYSA-O
• XLogP: 2.72
• TPSA: 184.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.20
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide?

The IUPAC name of 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide (CID 54307800) is 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide.

What is the SMILES notation for 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide?

The canonical SMILES for 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)C3=CC(C(=O)C=Cc4ccc(S(=O)CCCl)cc4)=C[N+]3(C)NC=O)cn2C)cc1C(=O)NCCC#N.

What is the InChIKey of 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide?

The InChIKey is YHNSTIYJTYUJTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H33ClN8O6S/c1-40-18-24(16-27(40)31(45)36-13-4-12-35)38-32(46)28-17-25(19-41(28)2)39-33(47)29-15-23(20-42(29,3)37-21-43)30(44)10-7-22-5-8-26(9-6-22)49(48)14-11-34/h5-10,15-21H,4,11,13-14H2,1-3H3,(H3-,36,37,38,39,43,45,46,47)/p+1.

What are the key properties of 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide?

4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide has a molecular weight of 706.20 g/mol, XLogP of 2.72, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]-N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-formamido-1-methylpyrrol-1-ium-2-carboxamide is sourced from PubChem (CID 54307800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).