(2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C54H63ClN8O5S — CID 171105525

About (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 171105525) has the molecular formula C54H63ClN8O5S and a molecular weight of 971.67 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 171105525
• Molecular Formula: C54H63ClN8O5S
• Molecular Weight: 971.67 g/mol
• Exact Mass: 970.43
• IUPAC Name: (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CN2CCC(CN3CCC(c4cccc5c4C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C54H63ClN8O5S/c1-31(2)46(45-25-32(3)59-68-45)52(67)62-28-38(64)26-44(62)50(65)57-41(36-13-15-37(16-14-36)49-33(4)56-30-69-49)29-61-21-17-34(18-22-61)27-60-23-19-35(20-24-60)39-9-7-12-43-48(39)54(5,6)53-58-51(66)47-40(55)10-8-11-42(47)63(43)53/h7-16,25,30-31,34-35,38,41,44,46,64H,17-24,26-29H2,1-6H3,(H,57,65)/t38-,41+,44+,46?/m1/s1
• InChIKey: ARRFBUVNWMZXOZ-OVVFBKAFSA-N
• XLogP: 8.56
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.67
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 171105525) is (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CN2CCC(CN3CCC(c4cccc5c4C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ARRFBUVNWMZXOZ-OVVFBKAFSA-N. The full InChI is InChI=1S/C54H63ClN8O5S/c1-31(2)46(45-25-32(3)59-68-45)52(67)62-28-38(64)26-44(62)50(65)57-41(36-13-15-37(16-14-36)49-33(4)56-30-69-49)29-61-21-17-34(18-22-61)27-60-23-19-35(20-24-60)39-9-7-12-43-48(39)54(5,6)53-58-51(66)47-40(55)10-8-11-42(47)63(43)53/h7-16,25,30-31,34-35,38,41,44,46,64H,17-24,26-29H2,1-6H3,(H,57,65)/t38-,41+,44+,46?/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 971.67 g/mol, XLogP of 8.56, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171105525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).