(3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide

C28H27F2N5O4S — CID 163226237

About (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide

(3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 163226237) has the molecular formula C28H27F2N5O4S and a molecular weight of 567.62 g/mol. Its IUPAC name is (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 163226237
• Molecular Formula: C28H27F2N5O4S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.18
• IUPAC Name: (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@@]3(CN2C(=O)CNC(=O)c2ccc(Oc4ccccc4)cc2)CC3(F)F)c1
• InChI: InChI=1S/C28H27F2N5O4S/c29-28(30)15-27(28)11-22(26(38)33-12-21-10-18(14-40-21)24(31)32)35(16-27)23(36)13-34-25(37)17-6-8-20(9-7-17)39-19-4-2-1-3-5-19/h1-10,14,22H,11-13,15-16H2,(H3,31,32)(H,33,38)(H,34,37)/t22-,27-/m0/s1
• InChIKey: VLKIIBNSSPWJQQ-CUNXSJBXSA-N
• XLogP: 3.50
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
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 (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 163226237) is (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@@]3(CN2C(=O)CNC(=O)c2ccc(Oc4ccccc4)cc2)CC3(F)F)c1.

What is the InChIKey of (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is VLKIIBNSSPWJQQ-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H27F2N5O4S/c29-28(30)15-27(28)11-22(26(38)33-12-21-10-18(14-40-21)24(31)32)35(16-27)23(36)13-34-25(37)17-6-8-20(9-7-17)39-19-4-2-1-3-5-19/h1-10,14,22H,11-13,15-16H2,(H3,31,32)(H,33,38)(H,34,37)/t22-,27-/m0/s1.

What are the key properties of (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide?

(3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 567.62 g/mol, XLogP of 3.50, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 163226237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).