(2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C47H58F2N8O8S2 — CID 167513061

About (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167513061) has the molecular formula C47H58F2N8O8S2 and a molecular weight of 965.16 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167513061
• Molecular Formula: C47H58F2N8O8S2
• Molecular Weight: 965.16 g/mol
• Exact Mass: 964.38
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)N2CCCC(NC(=O)COc3c(-c4csc(N5CCOCC5)n4)ccc(F)c3F)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C47H58F2N8O8S2/c1-27(29-8-10-30(11-9-29)42-28(2)50-26-67-42)51-44(62)36-21-32(58)23-57(36)45(63)43(47(3,4)5)54-37(59)14-15-39(61)56-16-6-7-31(22-56)52-38(60)24-65-41-33(12-13-34(48)40(41)49)35-25-66-46(53-35)55-17-19-64-20-18-55/h8-13,25-27,31-32,36,43,58H,6-7,14-24H2,1-5H3,(H,51,62)(H,52,60)(H,54,59)/t27-,31?,32+,36-,43+/m0/s1
• InChIKey: WBKIYXKHPZQRJB-UVYLKMAPSA-N
• XLogP: 4.99
• TPSA: 195.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.16
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167513061) is (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)N2CCCC(NC(=O)COc3c(-c4csc(N5CCOCC5)n4)ccc(F)c3F)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WBKIYXKHPZQRJB-UVYLKMAPSA-N. The full InChI is InChI=1S/C47H58F2N8O8S2/c1-27(29-8-10-30(11-9-29)42-28(2)50-26-67-42)51-44(62)36-21-32(58)23-57(36)45(63)43(47(3,4)5)54-37(59)14-15-39(61)56-16-6-7-31(22-56)52-38(60)24-65-41-33(12-13-34(48)40(41)49)35-25-66-46(53-35)55-17-19-64-20-18-55/h8-13,25-27,31-32,36,43,58H,6-7,14-24H2,1-5H3,(H,51,62)(H,52,60)(H,54,59)/t27-,31?,32+,36-,43+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 965.16 g/mol, XLogP of 4.99, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[4-[3-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]piperidin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167513061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).