(8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C29H33FN6O5S — CID 169197732

About (8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169197732) has the molecular formula C29H33FN6O5S and a molecular weight of 596.69 g/mol. Its IUPAC name is (8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 169197732
• Molecular Formula: C29H33FN6O5S
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.22
• IUPAC Name: (8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: [H]/N=C(\N)C1=CSC([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ncc(-c4ccccc4)cc2F)OCCO3)C1C
• InChI: InChI=1S/C29H33FN6O5S/c1-16-20(26(31)32)14-42-25(16)17(2)35-27(38)22-11-29(40-8-9-41-29)15-36(22)23(37)13-34-28(39)24-21(30)10-19(12-33-24)18-6-4-3-5-7-18/h3-7,10,12,14,16-17,22,25H,8-9,11,13,15H2,1-2H3,(H3,31,32)(H,34,39)(H,35,38)/t16?,17-,22+,25?/m1/s1
• InChIKey: GKASFXDBYQRYFR-DJUYADAWSA-N
• XLogP: 2.04
• TPSA: 159.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	2.04
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-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169197732) is (8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)C1=CSC([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ncc(-c4ccccc4)cc2F)OCCO3)C1C.

What is the InChIKey of (8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is GKASFXDBYQRYFR-DJUYADAWSA-N. The full InChI is InChI=1S/C29H33FN6O5S/c1-16-20(26(31)32)14-42-25(16)17(2)35-27(38)22-11-29(40-8-9-41-29)15-36(22)23(37)13-34-28(39)24-21(30)10-19(12-33-24)18-6-4-3-5-7-18/h3-7,10,12,14,16-17,22,25H,8-9,11,13,15H2,1-2H3,(H3,31,32)(H,34,39)(H,35,38)/t16?,17-,22+,25?/m1/s1.

What are the key properties of (8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 596.69 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[(1R)-1-(4-carbamimidoyl-3-methyl-2,3-dihydrothiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169197732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).