N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol

C33H31F2N5O4S — CID 169198070

About N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol

N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol (PubChem CID 169198070) has the molecular formula C33H31F2N5O4S and a molecular weight of 631.71 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol
• PubChem CID: 169198070
• Molecular Formula: C33H31F2N5O4S
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.21
• IUPAC Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol
• SMILES: Oc1ccccc1.[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1
• InChI: InChI=1S/C27H25F2N5O3S.C6H6O/c28-27(29)20-5-2-1-4-18(20)19-11-15(7-8-21(19)27)25(36)33-13-23(35)34-9-3-6-22(34)26(37)32-12-17-10-16(14-38-17)24(30)31;7-6-4-2-1-3-5-6/h1-2,4-5,7-8,10-11,14,22H,3,6,9,12-13H2,(H3,30,31)(H,32,37)(H,33,36);1-5,7H
• InChIKey: QKMLTXOLGDHZPE-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 148.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol?

The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol (CID 169198070) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol.

What is the SMILES notation for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol?

The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol is Oc1ccccc1.[H]/N=C(\N)c1csc(CNC(=O)C2CCCN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1.

What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol?

The InChIKey is QKMLTXOLGDHZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3S.C6H6O/c28-27(29)20-5-2-1-4-18(20)19-11-15(7-8-21(19)27)25(36)33-13-23(35)34-9-3-6-22(34)26(37)32-12-17-10-16(14-38-17)24(30)31;7-6-4-2-1-3-5-6/h1-2,4-5,7-8,10-11,14,22H,3,6,9,12-13H2,(H3,30,31)(H,32,37)(H,33,36);1-5,7H.

What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol?

N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol has a molecular weight of 631.71 g/mol, XLogP of 4.58, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol is sourced from PubChem (CID 169198070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).