N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C31H31F2N5O5S — CID 170165163

About N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170165163) has the molecular formula C31H31F2N5O5S and a molecular weight of 623.68 g/mol. Its IUPAC name is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 170165163
• Molecular Formula: C31H31F2N5O5S
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.20
• IUPAC Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-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)c2ccc4c(c2)-c2c(C)cccc2C4(F)F)OCCO3)c1
• InChI: InChI=1S/C31H31F2N5O5S/c1-16-4-3-5-22-26(16)20-10-18(6-7-21(20)31(22,32)33)28(40)36-13-25(39)38-15-30(42-8-9-43-30)12-23(38)29(41)37-17(2)24-11-19(14-44-24)27(34)35/h3-7,10-11,14,17,23H,8-9,12-13,15H2,1-2H3,(H3,34,35)(H,36,40)(H,37,41)/t17-,23?/m1/s1
• InChIKey: QNJVQHKUNDFJDK-LIXIDFRTSA-N
• XLogP: 3.41
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	3.41
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 N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170165163) is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-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)c2ccc4c(c2)-c2c(C)cccc2C4(F)F)OCCO3)c1.

What is the InChIKey of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is QNJVQHKUNDFJDK-LIXIDFRTSA-N. The full InChI is InChI=1S/C31H31F2N5O5S/c1-16-4-3-5-22-26(16)20-10-18(6-7-21(20)31(22,32)33)28(40)36-13-25(39)38-15-30(42-8-9-43-30)12-23(38)29(41)37-17(2)24-11-19(14-44-24)27(34)35/h3-7,10-11,14,17,23H,8-9,12-13,15H2,1-2H3,(H3,34,35)(H,36,40)(H,37,41)/t17-,23?/m1/s1.

What are the key properties of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 623.68 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170165163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).