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

C31H31F2N5O5S — CID 169198834

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

(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169198834) has the molecular formula C31H31F2N5O5S and a molecular weight of 623.68 g/mol. Its IUPAC name is (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 169198834
• Molecular Formula: C31H31F2N5O5S
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.20
• IUPAC Name: (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-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)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc4c(c2)-c2ccc(C)cc2C4(F)F)OCCO3)c1
• InChI: InChI=1S/C31H31F2N5O5S/c1-16-3-5-20-21-10-18(4-6-22(21)31(32,33)23(20)9-16)28(40)36-13-26(39)38-15-30(42-7-8-43-30)12-24(38)29(41)37-17(2)25-11-19(14-44-25)27(34)35/h3-6,9-11,14,17,24H,7-8,12-13,15H2,1-2H3,(H3,34,35)(H,36,40)(H,37,41)/t17-,24+/m1/s1
• InChIKey: JNVQPHPFFAAMHO-OSPHWJPCSA-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 (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169198834) is (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

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

The canonical SMILES for (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-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)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc4c(c2)-c2ccc(C)cc2C4(F)F)OCCO3)c1.

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

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

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

(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-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 (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169198834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).