[4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid

C42H55FN6O7S2 — CID 170329903

About [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid

[4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid (PubChem CID 170329903) has the molecular formula C42H55FN6O7S2 and a molecular weight of 839.07 g/mol. Its IUPAC name is [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid
• PubChem CID: 170329903
• Molecular Formula: C42H55FN6O7S2
• Molecular Weight: 839.07 g/mol
• Exact Mass: 838.36
• IUPAC Name: [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-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(OC2CCN(CCC(CSc3ccccc3)NC(=O)O)CC2)c1
• InChI: InChI=1S/C42H55FN6O7S2/c1-26-35(58-25-45-26)27-10-11-28(22-44-37(51)33-21-30(50)23-49(33)38(52)36(41(2,3)4)47-39(53)42(43)15-16-42)34(20-27)56-31-13-18-48(19-14-31)17-12-29(46-40(54)55)24-57-32-8-6-5-7-9-32/h5-11,20,25,29-31,33,36,46,50H,12-19,21-24H2,1-4H3,(H,44,51)(H,47,53)(H,54,55)/t29?,30-,33+,36?/m1/s1
• InChIKey: XCRNMTHILBDGTF-CQNMDPMXSA-N
• XLogP: 5.39
• TPSA: 173.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.07
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid?

The IUPAC name of [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid (CID 170329903) is [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid.

What is the SMILES notation for [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid?

The canonical SMILES for [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-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(OC2CCN(CCC(CSc3ccccc3)NC(=O)O)CC2)c1.

What is the InChIKey of [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid?

The InChIKey is XCRNMTHILBDGTF-CQNMDPMXSA-N. The full InChI is InChI=1S/C42H55FN6O7S2/c1-26-35(58-25-45-26)27-10-11-28(22-44-37(51)33-21-30(50)23-49(33)38(52)36(41(2,3)4)47-39(53)42(43)15-16-42)34(20-27)56-31-13-18-48(19-14-31)17-12-29(46-40(54)55)24-57-32-8-6-5-7-9-32/h5-11,20,25,29-31,33,36,46,50H,12-19,21-24H2,1-4H3,(H,44,51)(H,47,53)(H,54,55)/t29?,30-,33+,36?/m1/s1.

What are the key properties of [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid?

[4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid has a molecular weight of 839.07 g/mol, XLogP of 5.39, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[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]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamic acid is sourced from PubChem (CID 170329903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).