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

C60H73ClN10O6S — CID 171105555

About (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-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)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide (PubChem CID 171105555) has the molecular formula C60H73ClN10O6S and a molecular weight of 1097.83 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-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)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171105555
• Molecular Formula: C60H73ClN10O6S
• Molecular Weight: 1097.83 g/mol
• Exact Mass: 1096.51
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-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)c7c(Cl)cccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)O)cc1
• InChI: InChI=1S/C60H73ClN10O6S/c1-37-53(78-36-62-37)42-16-14-40(15-17-42)47(34-68-26-28-77-29-27-68)63-55(73)51-31-44(72)33-69(51)57(75)54(59(2,3)76)70-35-48(65-66-70)41-12-10-38(11-13-41)32-67-24-20-39(21-25-67)43-18-19-45-50(30-43)71-49-9-7-8-46(61)52(49)56(74)64-58(71)60(45)22-5-4-6-23-60/h7-9,14-19,30,35-36,38-39,41,44,47,51,54,72,76H,4-6,10-13,20-29,31-34H2,1-3H3,(H,63,73)/t38?,41?,44-,47+,51+,54-/m1/s1
• InChIKey: BYCIESMEJBJRPC-MUKCSXCZSA-N
• XLogP: 8.24
• TPSA: 184.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.83
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-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)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide (CID 171105555) is (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-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)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-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)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-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)c7c(Cl)cccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)O)cc1.

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

The InChIKey is BYCIESMEJBJRPC-MUKCSXCZSA-N. The full InChI is InChI=1S/C60H73ClN10O6S/c1-37-53(78-36-62-37)42-16-14-40(15-17-42)47(34-68-26-28-77-29-27-68)63-55(73)51-31-44(72)33-69(51)57(75)54(59(2,3)76)70-35-48(65-66-70)41-12-10-38(11-13-41)32-67-24-20-39(21-25-67)43-18-19-45-50(30-43)71-49-9-7-8-46(61)52(49)56(74)64-58(71)60(45)22-5-4-6-23-60/h7-9,14-19,30,35-36,38-39,41,44,47,51,54,72,76H,4-6,10-13,20-29,31-34H2,1-3H3,(H,63,73)/t38?,41?,44-,47+,51+,54-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-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)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-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 1097.83 g/mol, XLogP of 8.24, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-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 171105555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).