(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C28H28FN5O5S — CID 169198102

About (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169198102) has the molecular formula C28H28FN5O5S and a molecular weight of 565.63 g/mol. Its IUPAC name is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 169198102
• Molecular Formula: C28H28FN5O5S
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.18
• IUPAC Name: (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(F)cc4)cc2)OCCO3)c1
• InChI: InChI=1S/C28H28FN5O5S/c29-21-7-5-18(6-8-21)17-1-3-19(4-2-17)26(36)33-14-24(35)34-16-28(38-9-10-39-28)12-23(34)27(37)32-13-22-11-20(15-40-22)25(30)31/h1-8,11,15,23H,9-10,12-14,16H2,(H3,30,31)(H,32,37)(H,33,36)/t23-/m0/s1
• InChIKey: HDXKNNXPTXHTPQ-QHCPKHFHSA-N
• XLogP: 2.23
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169198102) is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(F)cc4)cc2)OCCO3)c1.

What is the InChIKey of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is HDXKNNXPTXHTPQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28FN5O5S/c29-21-7-5-18(6-8-21)17-1-3-19(4-2-17)26(36)33-14-24(35)34-16-28(38-9-10-39-28)12-23(34)27(37)32-13-22-11-20(15-40-22)25(30)31/h1-8,11,15,23H,9-10,12-14,16H2,(H3,30,31)(H,32,37)(H,33,36)/t23-/m0/s1.

What are the key properties of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169198102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).