(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(3-methyl-4-phenoxybutanoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C26H33N5O6S — CID 176760346

About (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(3-methyl-4-phenoxybutanoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(3-methyl-4-phenoxybutanoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 176760346) has the molecular formula C26H33N5O6S and a molecular weight of 543.65 g/mol. Its IUPAC name is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(3-methyl-4-phenoxybutanoyl)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-[(3-methyl-4-phenoxybutanoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 176760346
• Molecular Formula: C26H33N5O6S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.22
• IUPAC Name: (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(3-methyl-4-phenoxybutanoyl)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)CC(C)COc2ccccc2)OCCO3)c1
• InChI: InChI=1S/C26H33N5O6S/c1-17(14-35-19-5-3-2-4-6-19)9-22(32)29-13-23(33)31-16-26(36-7-8-37-26)11-21(31)25(34)30-12-20-10-18(15-38-20)24(27)28/h2-6,10,15,17,21H,7-9,11-14,16H2,1H3,(H3,27,28)(H,29,32)(H,30,34)/t17?,21-/m0/s1
• InChIKey: XNFOATGSPYEXJM-LFABVHOISA-N
• XLogP: 1.21
• 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	543.65
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(3-methyl-4-phenoxybutanoyl)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-[(3-methyl-4-phenoxybutanoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 176760346) is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(3-methyl-4-phenoxybutanoyl)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-[(3-methyl-4-phenoxybutanoyl)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-[(3-methyl-4-phenoxybutanoyl)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)CC(C)COc2ccccc2)OCCO3)c1.

What is the InChIKey of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(3-methyl-4-phenoxybutanoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is XNFOATGSPYEXJM-LFABVHOISA-N. The full InChI is InChI=1S/C26H33N5O6S/c1-17(14-35-19-5-3-2-4-6-19)9-22(32)29-13-23(33)31-16-26(36-7-8-37-26)11-21(31)25(34)30-12-20-10-18(15-38-20)24(27)28/h2-6,10,15,17,21H,7-9,11-14,16H2,1H3,(H3,27,28)(H,29,32)(H,30,34)/t17?,21-/m0/s1.

What are the key properties of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(3-methyl-4-phenoxybutanoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(3-methyl-4-phenoxybutanoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 1.21, 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-[(3-methyl-4-phenoxybutanoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 176760346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).