(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C32H36FN5O6S2 — CID 45256841

About (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 45256841) has the molecular formula C32H36FN5O6S2 and a molecular weight of 669.80 g/mol. Its IUPAC name is (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 45256841
• Molecular Formula: C32H36FN5O6S2
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.21
• IUPAC Name: (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: COC[C@H]1C[C@@](Cn2cccn2)(C(=O)NS(=O)(=O)c2ccccc2F)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
• InChI: InChI=1S/C32H36FN5O6S2/c1-31(2,3)23-12-11-21(17-25(23)44-5)29(39)38-27(28-34-14-16-45-28)22(19-43-4)18-32(38,20-37-15-8-13-35-37)30(40)36-46(41,42)26-10-7-6-9-24(26)33/h6-17,22,27H,18-20H2,1-5H3,(H,36,40)/t22-,27-,32-/m1/s1
• InChIKey: RNEOAQHRDWMCJS-ZGJWRPMSSA-N
• XLogP: 4.58
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 45256841) is (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is COC[C@H]1C[C@@](Cn2cccn2)(C(=O)NS(=O)(=O)c2ccccc2F)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1.

What is the InChIKey of (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is RNEOAQHRDWMCJS-ZGJWRPMSSA-N. The full InChI is InChI=1S/C32H36FN5O6S2/c1-31(2,3)23-12-11-21(17-25(23)44-5)29(39)38-27(28-34-14-16-45-28)22(19-43-4)18-32(38,20-37-15-8-13-35-37)30(40)36-46(41,42)26-10-7-6-9-24(26)33/h6-17,22,27H,18-20H2,1-5H3,(H,36,40)/t22-,27-,32-/m1/s1.

What are the key properties of (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 669.80 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-N-(2-fluorophenyl)sulfonyl-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45256841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).