(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C30H26F5N5O6S — CID 174107348

About (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 174107348) has the molecular formula C30H26F5N5O6S and a molecular weight of 679.62 g/mol. Its IUPAC name is (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 174107348
• Molecular Formula: C30H26F5N5O6S
• Molecular Weight: 679.62 g/mol
• Exact Mass: 679.15
• IUPAC Name: (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: NC(=NO)c1csc(C(NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc4c(c2)-c2ccccc2C4(F)F)OCCO3)C(F)(F)F)c1
• InChI: InChI=1S/C30H26F5N5O6S/c31-29(32)19-4-2-1-3-17(19)18-9-15(5-6-20(18)29)26(42)37-12-23(41)40-14-28(45-7-8-46-28)11-21(40)27(43)38-24(30(33,34)35)22-10-16(13-47-22)25(36)39-44/h1-6,9-10,13,21,24,44H,7-8,11-12,14H2,(H2,36,39)(H,37,42)(H,38,43)/t21-,24?/m0/s1
• InChIKey: LZVNTEXABNVJEY-XEGCMXMBSA-N
• XLogP: 3.46
• TPSA: 155.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.62
LogP ≤ 5	3.46
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 174107348) is (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is NC(=NO)c1csc(C(NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc4c(c2)-c2ccccc2C4(F)F)OCCO3)C(F)(F)F)c1.

What is the InChIKey of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is LZVNTEXABNVJEY-XEGCMXMBSA-N. The full InChI is InChI=1S/C30H26F5N5O6S/c31-29(32)19-4-2-1-3-17(19)18-9-15(5-6-20(18)29)26(42)37-12-23(41)40-14-28(45-7-8-46-28)11-21(40)27(43)38-24(30(33,34)35)22-10-16(13-47-22)25(36)39-44/h1-6,9-10,13,21,24,44H,7-8,11-12,14H2,(H2,36,39)(H,37,42)(H,38,43)/t21-,24?/m0/s1.

What are the key properties of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 679.62 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-[2,2,2-trifluoro-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 174107348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).