(2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C56H63BrN12O4S — CID 171104929

About (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 171104929) has the molecular formula C56H63BrN12O4S and a molecular weight of 1080.17 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 171104929
• Molecular Formula: C56H63BrN12O4S
• Molecular Weight: 1080.17 g/mol
• Exact Mass: 1078.40
• IUPAC Name: (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](Cn2cc(CN3CCC(c4ccc5c(c4)C4(CCCCC4)c4nc(=O)c6c(Br)cccc6n4-5)CC3)nn2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H63BrN12O4S/c1-33-49(74-32-58-33)37-15-13-35(14-16-37)43(59-51(71)47-26-40(70)29-67(47)53(73)50(55(2,3)4)68-31-44(62-64-68)36-11-12-36)30-66-28-39(61-63-66)27-65-23-19-34(20-24-65)38-17-18-45-41(25-38)56(21-6-5-7-22-56)54-60-52(72)48-42(57)9-8-10-46(48)69(45)54/h8-10,13-18,25,28,31-32,34,36,40,43,47,50,70H,5-7,11-12,19-24,26-27,29-30H2,1-4H3,(H,59,71)/t40-,43+,47+,50-/m1/s1
• InChIKey: WCVIWJXAWCMTFK-SEGCZISMSA-N
• XLogP: 8.69
• TPSA: 182.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.17
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 171104929) is (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](Cn2cc(CN3CCC(c4ccc5c(c4)C4(CCCCC4)c4nc(=O)c6c(Br)cccc6n4-5)CC3)nn2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is WCVIWJXAWCMTFK-SEGCZISMSA-N. The full InChI is InChI=1S/C56H63BrN12O4S/c1-33-49(74-32-58-33)37-15-13-35(14-16-37)43(59-51(71)47-26-40(70)29-67(47)53(73)50(55(2,3)4)68-31-44(62-64-68)36-11-12-36)30-66-28-39(61-63-66)27-65-23-19-34(20-24-65)38-17-18-45-41(25-38)56(21-6-5-7-22-56)54-60-52(72)48-42(57)9-8-10-46(48)69(45)54/h8-10,13-18,25,28,31-32,34,36,40,43,47,50,70H,5-7,11-12,19-24,26-27,29-30H2,1-4H3,(H,59,71)/t40-,43+,47+,50-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1080.17 g/mol, XLogP of 8.69, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 171104929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).