N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane

C33H44F2N6O5S — CID 163225997

About N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane

N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane (PubChem CID 163225997) has the molecular formula C33H44F2N6O5S and a molecular weight of 674.82 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane
• PubChem CID: 163225997
• Molecular Formula: C33H44F2N6O5S
• Molecular Weight: 674.82 g/mol
• Exact Mass: 674.31
• IUPAC Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane
• SMILES: CC.CC(C)C.O=NC(F)F.[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
• InChI: InChI=1S/C26H27N5O4S.C4H10.C2H6.CHF2NO/c27-24(28)18-13-21(36-16-18)14-29-26(34)22-7-4-12-31(22)23(32)15-30-25(33)17-8-10-20(11-9-17)35-19-5-2-1-3-6-19;1-4(2)3;1-2;2-1(3)4-5/h1-3,5-6,8-11,13,16,22H,4,7,12,14-15H2,(H3,27,28)(H,29,34)(H,30,33);4H,1-3H3;1-2H3;1H
• InChIKey: WSLDBHAAFXKFLA-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 167.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.82
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane?

The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane (CID 163225997) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane.

What is the SMILES notation for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane?

The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane is CC.CC(C)C.O=NC(F)F.[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1.

What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane?

The InChIKey is WSLDBHAAFXKFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S.C4H10.C2H6.CHF2NO/c27-24(28)18-13-21(36-16-18)14-29-26(34)22-7-4-12-31(22)23(32)15-30-25(33)17-8-10-20(11-9-17)35-19-5-2-1-3-6-19;1-4(2)3;1-2;2-1(3)4-5/h1-3,5-6,8-11,13,16,22H,4,7,12,14-15H2,(H3,27,28)(H,29,34)(H,30,33);4H,1-3H3;1-2H3;1H.

What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane?

N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane has a molecular weight of 674.82 g/mol, XLogP of 6.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane is sourced from PubChem (CID 163225997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).