(4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide

C28H29N5O5S — CID 163225983

About (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide

(4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide (PubChem CID 163225983) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide.

Molecular Properties

• Compound Name: (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide
• PubChem CID: 163225983
• Molecular Formula: C28H29N5O5S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.19
• IUPAC Name: (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(CCO3)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
• InChI: InChI=1S/C28H29N5O5S/c29-25(30)19-12-22(39-16-19)14-31-27(36)23-13-28(10-11-37-28)17-33(23)24(34)15-32-26(35)18-6-8-21(9-7-18)38-20-4-2-1-3-5-20/h1-9,12,16,23H,10-11,13-15,17H2,(H3,29,30)(H,31,36)(H,32,35)/t23-,28+/m0/s1
• InChIKey: YFRZKYQPURVLKH-NEKDWFFYSA-N
• XLogP: 2.63
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	2.63
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 (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide?

The IUPAC name of (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide (CID 163225983) is (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide.

What is the SMILES notation for (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide?

The canonical SMILES for (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(CCO3)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1.

What is the InChIKey of (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide?

The InChIKey is YFRZKYQPURVLKH-NEKDWFFYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c29-25(30)19-12-22(39-16-19)14-31-27(36)23-13-28(10-11-37-28)17-33(23)24(34)15-32-26(35)18-6-8-21(9-7-18)38-20-4-2-1-3-5-20/h1-9,12,16,23H,10-11,13-15,17H2,(H3,29,30)(H,31,36)(H,32,35)/t23-,28+/m0/s1.

What are the key properties of (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide?

(4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide is sourced from PubChem (CID 163225983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).