(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide

C61H76N10O5S — CID 171104913

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide (PubChem CID 171104913) has the molecular formula C61H76N10O5S and a molecular weight of 1061.41 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171104913
• Molecular Formula: C61H76N10O5S
• Molecular Weight: 1061.41 g/mol
• Exact Mass: 1060.57
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CCC(CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7ccccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C61H76N10O5S/c1-39-54(77-38-62-39)44-18-16-42(17-19-44)49(36-68-28-30-76-31-29-68)63-57(74)53-33-46(72)35-69(53)58(75)55(60(2,3)4)70-37-50(65-66-70)43-14-12-40(13-15-43)34-67-26-22-41(23-27-67)45-20-21-48-52(32-45)71-51-11-7-6-10-47(51)56(73)64-59(71)61(48)24-8-5-9-25-61/h6-7,10-11,16-21,32,37-38,40-41,43,46,49,53,55,72H,5,8-9,12-15,22-31,33-36H2,1-4H3,(H,63,74)/t40?,43?,46-,49+,53+,55-/m1/s1
• InChIKey: KRVCLUDZWXWTPP-LINGPSTCSA-N
• XLogP: 8.86
• TPSA: 163.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.41
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide (CID 171104913) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CCC(CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7ccccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide?

The InChIKey is KRVCLUDZWXWTPP-LINGPSTCSA-N. The full InChI is InChI=1S/C61H76N10O5S/c1-39-54(77-38-62-39)44-18-16-42(17-19-44)49(36-68-28-30-76-31-29-68)63-57(74)53-33-46(72)35-69(53)58(75)55(60(2,3)4)70-37-50(65-66-70)43-14-12-40(13-15-43)34-67-26-22-41(23-27-67)45-20-21-48-52(32-45)71-51-11-7-6-10-47(51)56(73)64-59(71)61(48)24-8-5-9-25-61/h6-7,10-11,16-21,32,37-38,40-41,43,46,49,53,55,72H,5,8-9,12-15,22-31,33-36H2,1-4H3,(H,63,74)/t40?,43?,46-,49+,53+,55-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide has a molecular weight of 1061.41 g/mol, XLogP of 8.86, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171104913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).