1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide

C55H66N10O9S3 — CID 166682086

About 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide

1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide (PubChem CID 166682086) has the molecular formula C55H66N10O9S3 and a molecular weight of 1107.39 g/mol. Its IUPAC name is 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 166682086
• Molecular Formula: C55H66N10O9S3
• Molecular Weight: 1107.39 g/mol
• Exact Mass: 1106.42
• IUPAC Name: 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCN2CCC(C(=O)NCC3(c4csc(NC(=O)CNC(=O)c5ccn(S(C)(=O)=O)c5)n4)C=CC=C(c4ccccc4)C3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H66N10O9S3/c1-35-47(76-34-59-35)38-15-13-36(14-16-38)28-56-51(71)43-26-42(66)31-65(43)52(72)48(54(2,3)4)61-45(67)20-24-63-22-17-39(18-23-63)49(69)58-33-55(21-9-12-40(27-55)37-10-7-6-8-11-37)44-32-75-53(60-44)62-46(68)29-57-50(70)41-19-25-64(30-41)77(5,73)74/h6-16,19,21,25,30,32,34,39,42-43,48,66H,17-18,20,22-24,26-29,31,33H2,1-5H3,(H,56,71)(H,57,70)(H,58,69)(H,61,67)(H,60,62,68)/t42-,43+,48?,55?/m1/s1
• InChIKey: FEUIRONSDMPDOR-BJLBKDLMSA-N
• XLogP: 4.86
• TPSA: 254.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.39
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide (CID 166682086) is 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCN2CCC(C(=O)NCC3(c4csc(NC(=O)CNC(=O)c5ccn(S(C)(=O)=O)c5)n4)C=CC=C(c4ccccc4)C3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide?

The InChIKey is FEUIRONSDMPDOR-BJLBKDLMSA-N. The full InChI is InChI=1S/C55H66N10O9S3/c1-35-47(76-34-59-35)38-15-13-36(14-16-38)28-56-51(71)43-26-42(66)31-65(43)52(72)48(54(2,3)4)61-45(67)20-24-63-22-17-39(18-23-63)49(69)58-33-55(21-9-12-40(27-55)37-10-7-6-8-11-37)44-32-75-53(60-44)62-46(68)29-57-50(70)41-19-25-64(30-41)77(5,73)74/h6-16,19,21,25,30,32,34,39,42-43,48,66H,17-18,20,22-24,26-29,31,33H2,1-5H3,(H,56,71)(H,57,70)(H,58,69)(H,61,67)(H,60,62,68)/t42-,43+,48?,55?/m1/s1.

What are the key properties of 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide?

1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide has a molecular weight of 1107.39 g/mol, XLogP of 4.86, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-N-[[1-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-5-phenylcyclohexa-2,4-dien-1-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 166682086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).