(2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C33H40N4O6S — CID 174227766

About (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174227766) has the molecular formula C33H40N4O6S and a molecular weight of 620.77 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174227766
• Molecular Formula: C33H40N4O6S
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.27
• IUPAC Name: (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C34CC(C5OCCO5)(C3)C4)no2)C(C)C)cc1
• InChI: InChI=1S/C33H40N4O6S/c1-18(2)27(25-12-26(36-43-25)32-14-33(15-32,16-32)31-41-9-10-42-31)30(40)37-13-23(38)11-24(37)29(39)35-19(3)21-5-7-22(8-6-21)28-20(4)34-17-44-28/h5-8,12,17-19,23-24,27,31,38H,9-11,13-16H2,1-4H3,(H,35,39)/t19?,23-,24+,27?,32?,33?/m1/s1
• InChIKey: KQFOZAXAVDPIDV-DEVHSVBQSA-N
• XLogP: 4.48
• TPSA: 127.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174227766) is (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C34CC(C5OCCO5)(C3)C4)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is KQFOZAXAVDPIDV-DEVHSVBQSA-N. The full InChI is InChI=1S/C33H40N4O6S/c1-18(2)27(25-12-26(36-43-25)32-14-33(15-32,16-32)31-41-9-10-42-31)30(40)37-13-23(38)11-24(37)29(39)35-19(3)21-5-7-22(8-6-21)28-20(4)34-17-44-28/h5-8,12,17-19,23-24,27,31,38H,9-11,13-16H2,1-4H3,(H,35,39)/t19?,23-,24+,27?,32?,33?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 620.77 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[3-(1,3-dioxolan-2-yl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174227766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).