N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C34H45FN4O6S — CID 167519948

About N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 167519948) has the molecular formula C34H45FN4O6S and a molecular weight of 656.82 g/mol. Its IUPAC name is N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 167519948
• Molecular Formula: C34H45FN4O6S
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.30
• IUPAC Name: N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OC2CCC3(CC2)OCCO3)c1
• InChI: InChI=1S/C34H45FN4O6S/c1-21-27(46-20-37-21)22-7-8-23(26(18-22)45-24-9-11-34(12-10-24)43-16-17-44-34)19-36-29(40)25-6-5-15-39(25)30(41)28(32(2,3)4)38-31(42)33(35)13-14-33/h7-8,18,20,24-25,28H,5-6,9-17,19H2,1-4H3,(H,36,40)(H,38,42)
• InChIKey: CQEQMJVGBIRIBP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 167519948) is N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OC2CCC3(CC2)OCCO3)c1.

What is the InChIKey of N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is CQEQMJVGBIRIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN4O6S/c1-21-27(46-20-37-21)22-7-8-23(26(18-22)45-24-9-11-34(12-10-24)43-16-17-44-34)19-36-29(40)25-6-5-15-39(25)30(41)28(32(2,3)4)38-31(42)33(35)13-14-33/h7-8,18,20,24-25,28H,5-6,9-17,19H2,1-4H3,(H,36,40)(H,38,42).

What are the key properties of N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 656.82 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167519948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).