7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C31H31N5O5S — CID 170165044

About 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170165044) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 170165044
• Molecular Formula: C31H31N5O5S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.20
• IUPAC Name: 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc4cc5ccccc5cc4c2)OCCO3)c1
• InChI: InChI=1S/C31H31N5O5S/c1-18(26-13-24(16-42-26)28(32)33)35-30(39)25-14-31(40-8-9-41-31)17-36(25)27(37)15-34-29(38)22-7-6-21-10-19-4-2-3-5-20(19)11-23(21)12-22/h2-7,10-13,16,18,25H,8-9,14-15,17H2,1H3,(H3,32,33)(H,34,38)(H,35,39)/t18-,25?/m1/s1
• InChIKey: OHOQNYLHRAUJSU-YDONVPIESA-N
• XLogP: 3.29
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	3.29
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170165044) is 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc4cc5ccccc5cc4c2)OCCO3)c1.

What is the InChIKey of 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is OHOQNYLHRAUJSU-YDONVPIESA-N. The full InChI is InChI=1S/C31H31N5O5S/c1-18(26-13-24(16-42-26)28(32)33)35-30(39)25-14-31(40-8-9-41-31)17-36(25)27(37)15-34-29(38)22-7-6-21-10-19-4-2-3-5-20(19)11-23(21)12-22/h2-7,10-13,16,18,25H,8-9,14-15,17H2,1H3,(H3,32,33)(H,34,38)(H,35,39)/t18-,25?/m1/s1.

What are the key properties of 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 585.69 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170165044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).