(2S,4R)-1-[(2S)-2-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H64ClN7O5S — CID 171104875

About (2S,4R)-1-[(2S)-2-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]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-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171104875) has the molecular formula C53H64ClN7O5S and a molecular weight of 946.66 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]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-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171104875
• Molecular Formula: C53H64ClN7O5S
• Molecular Weight: 946.66 g/mol
• Exact Mass: 945.44
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]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)CC2CCC(N3CCC(c4ccc5c(c4)-n4c(nc(=O)c6c(Cl)cccc64)C5(C)C)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H64ClN7O5S/c1-30(33-13-15-35(16-14-33)46-31(2)55-29-67-46)56-48(64)43-27-38(62)28-60(43)50(66)47(52(3,4)5)57-44(63)25-32-11-18-37(19-12-32)59-23-21-34(22-24-59)36-17-20-39-42(26-36)61-41-10-8-9-40(54)45(41)49(65)58-51(61)53(39,6)7/h8-10,13-17,20,26,29-30,32,34,37-38,43,47,62H,11-12,18-19,21-25,27-28H2,1-7H3,(H,56,64)(H,57,63)/t30-,32?,37?,38+,43-,47+/m0/s1
• InChIKey: LGKDJDQMMACNOF-RJNFKBBNSA-N
• XLogP: 8.61
• TPSA: 149.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.66
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]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-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171104875) is (2S,4R)-1-[(2S)-2-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]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-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]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-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]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)CC2CCC(N3CCC(c4ccc5c(c4)-n4c(nc(=O)c6c(Cl)cccc64)C5(C)C)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]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 LGKDJDQMMACNOF-RJNFKBBNSA-N. The full InChI is InChI=1S/C53H64ClN7O5S/c1-30(33-13-15-35(16-14-33)46-31(2)55-29-67-46)56-48(64)43-27-38(62)28-60(43)50(66)47(52(3,4)5)57-44(63)25-32-11-18-37(19-12-32)59-23-21-34(22-24-59)36-17-20-39-42(26-36)61-41-10-8-9-40(54)45(41)49(65)58-51(61)53(39,6)7/h8-10,13-17,20,26,29-30,32,34,37-38,43,47,62H,11-12,18-19,21-25,27-28H2,1-7H3,(H,56,64)(H,57,63)/t30-,32?,37?,38+,43-,47+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]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-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]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 946.66 g/mol, XLogP of 8.61, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]cyclohexyl]acetyl]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 171104875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).