(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C50H52F2N4O8S2 — CID 149033523

About (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 149033523) has the molecular formula C50H52F2N4O8S2 and a molecular weight of 939.12 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 149033523
• Molecular Formula: C50H52F2N4O8S2
• Molecular Weight: 939.12 g/mol
• Exact Mass: 938.32
• IUPAC Name: (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(OCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc32)c1F
• InChI: InChI=1S/C50H52F2N4O8S2/c1-6-19-66(62,63)27-33-13-17-41(51)44(45(33)52)46(59)38-16-18-42-39(38)20-34(24-53-42)31-11-14-37(15-12-31)64-26-36(58)21-40(50(3,4)5)49(61)56-25-35(57)22-43(56)48(60)54-23-30-7-9-32(10-8-30)47-29(2)55-28-65-47/h7-17,20,24,28,35,40,43,57H,6,18-19,21-23,25-27H2,1-5H3,(H,54,60)/t35-,40-,43+/m1/s1
• InChIKey: QGEPLDKGBXONGU-DMBKMJBNSA-N
• XLogP: 7.88
• TPSA: 172.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.12
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 149033523) is (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(OCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc32)c1F.

What is the InChIKey of (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is QGEPLDKGBXONGU-DMBKMJBNSA-N. The full InChI is InChI=1S/C50H52F2N4O8S2/c1-6-19-66(62,63)27-33-13-17-41(51)44(45(33)52)46(59)38-16-18-42-39(38)20-34(24-53-42)31-11-14-37(15-12-31)64-26-36(58)21-40(50(3,4)5)49(61)56-25-35(57)22-43(56)48(60)54-23-30-7-9-32(10-8-30)47-29(2)55-28-65-47/h7-17,20,24,28,35,40,43,57H,6,18-19,21-23,25-27H2,1-5H3,(H,54,60)/t35-,40-,43+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 939.12 g/mol, XLogP of 7.88, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-tert-butyl-5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenoxy]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 149033523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).