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

C25H30FN5O6S — CID 163225784

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

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 163225784) has the molecular formula C25H30FN5O6S and a molecular weight of 547.61 g/mol. Its IUPAC name is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-(4-fluorophenoxy)butanoylamino]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-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 163225784
• Molecular Formula: C25H30FN5O6S
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.19
• IUPAC Name: (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-(4-fluorophenoxy)butanoylamino]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)CCCOc2ccc(F)cc2)OCCO3)c1
• InChI: InChI=1S/C25H30FN5O6S/c26-17-3-5-18(6-4-17)35-7-1-2-21(32)29-13-22(33)31-15-25(36-8-9-37-25)11-20(31)24(34)30-12-19-10-16(14-38-19)23(27)28/h3-6,10,14,20H,1-2,7-9,11-13,15H2,(H3,27,28)(H,29,32)(H,30,34)/t20-/m0/s1
• InChIKey: PLHVPHPPLJCVDF-FQEVSTJZSA-N
• XLogP: 1.11
• TPSA: 156.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluorophenoxy)butanoylamino]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-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 163225784) is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-(4-fluorophenoxy)butanoylamino]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-fluorophenoxy)butanoylamino]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-fluorophenoxy)butanoylamino]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)CCCOc2ccc(F)cc2)OCCO3)c1.

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

The InChIKey is PLHVPHPPLJCVDF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30FN5O6S/c26-17-3-5-18(6-4-17)35-7-1-2-21(32)29-13-22(33)31-15-25(36-8-9-37-25)11-20(31)24(34)30-12-19-10-16(14-38-19)23(27)28/h3-6,10,14,20H,1-2,7-9,11-13,15H2,(H3,27,28)(H,29,32)(H,30,34)/t20-/m0/s1.

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

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 1.11, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 163225784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).