(2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H59ClN8O6S — CID 171104925

About (2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171104925) has the molecular formula C53H59ClN8O6S and a molecular weight of 971.62 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171104925
• Molecular Formula: C53H59ClN8O6S
• Molecular Weight: 971.62 g/mol
• Exact Mass: 970.40
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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](c2cc(N3CCC(C(=O)N4CCC(c5ccc6c(c5)C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C53H59ClN8O6S/c1-29(2)45(51(67)61-27-37(63)25-42(61)48(64)56-30(3)32-10-12-34(13-11-32)47-31(4)55-28-69-47)43-26-44(58-68-43)59-20-18-35(19-21-59)50(66)60-22-16-33(17-23-60)36-14-15-40-38(24-36)53(5,6)52-57-49(65)46-39(54)8-7-9-41(46)62(40)52/h7-15,24,26,28-30,33,35,37,42,45,63H,16-23,25,27H2,1-6H3,(H,56,64)/t30-,37+,42-,45+/m0/s1
• InChIKey: BJCFFVLVLNYBAG-YSSMRDDQSA-N
• XLogP: 8.30
• TPSA: 167.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.62
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171104925) is (2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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](c2cc(N3CCC(C(=O)N4CCC(c5ccc6c(c5)C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is BJCFFVLVLNYBAG-YSSMRDDQSA-N. The full InChI is InChI=1S/C53H59ClN8O6S/c1-29(2)45(51(67)61-27-37(63)25-42(61)48(64)56-30(3)32-10-12-34(13-11-32)47-31(4)55-28-69-47)43-26-44(58-68-43)59-20-18-35(19-21-59)50(66)60-22-16-33(17-23-60)36-14-15-40-38(24-36)53(5,6)52-57-49(65)46-39(54)8-7-9-41(46)62(40)52/h7-15,24,26,28-30,33,35,37,42,45,63H,16-23,25,27H2,1-6H3,(H,56,64)/t30-,37+,42-,45+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 971.62 g/mol, XLogP of 8.30, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171104925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).