[1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid

C40H59FN6O7S — CID 170339063

About [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid

[1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid (PubChem CID 170339063) has the molecular formula C40H59FN6O7S and a molecular weight of 787.01 g/mol. Its IUPAC name is [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid
• PubChem CID: 170339063
• Molecular Formula: C40H59FN6O7S
• Molecular Weight: 787.01 g/mol
• Exact Mass: 786.41
• IUPAC Name: [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCCCCN2CCC(NC(=O)O)CC2)c1
• InChI: InChI=1S/C40H59FN6O7S/c1-26-33(55-25-43-26)27-11-12-28(32(21-27)54-20-10-8-6-5-7-9-17-46-18-13-29(14-19-46)44-38(52)53)23-42-35(49)31-22-30(48)24-47(31)36(50)34(39(2,3)4)45-37(51)40(41)15-16-40/h11-12,21,25,29-31,34,44,48H,5-10,13-20,22-24H2,1-4H3,(H,42,49)(H,45,51)(H,52,53)/t30-,31+,34?/m1/s1
• InChIKey: OZUAVXZKWMCDBG-LSABIWSESA-N
• XLogP: 5.18
• TPSA: 173.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.01
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid?

The IUPAC name of [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid (CID 170339063) is [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid.

What is the SMILES notation for [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid?

The canonical SMILES for [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCCCCN2CCC(NC(=O)O)CC2)c1.

What is the InChIKey of [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid?

The InChIKey is OZUAVXZKWMCDBG-LSABIWSESA-N. The full InChI is InChI=1S/C40H59FN6O7S/c1-26-33(55-25-43-26)27-11-12-28(32(21-27)54-20-10-8-6-5-7-9-17-46-18-13-29(14-19-46)44-38(52)53)23-42-35(49)31-22-30(48)24-47(31)36(50)34(39(2,3)4)45-37(51)40(41)15-16-40/h11-12,21,25,29-31,34,44,48H,5-10,13-20,22-24H2,1-4H3,(H,42,49)(H,45,51)(H,52,53)/t30-,31+,34?/m1/s1.

What are the key properties of [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid?

[1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid has a molecular weight of 787.01 g/mol, XLogP of 5.18, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[8-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 170339063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).