(2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H61ClN6O6S — CID 171104637

About (2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171104637) has the molecular formula C53H61ClN6O6S and a molecular weight of 945.63 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-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-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171104637
• Molecular Formula: C53H61ClN6O6S
• Molecular Weight: 945.63 g/mol
• Exact Mass: 944.41
• IUPAC Name: (2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-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](C2=CC(OCCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)=CCC(C)O2)C(C)C)cc1
• InChI: InChI=1S/C53H61ClN6O6S/c1-30(2)46(51(64)59-28-38(61)26-44(59)49(62)56-32(4)34-12-14-36(15-13-34)48-33(5)55-29-67-48)45-27-39(17-11-31(3)66-45)65-24-23-58-21-19-35(20-22-58)37-16-18-42-40(25-37)53(6,7)52-57-50(63)47-41(54)9-8-10-43(47)60(42)52/h8-10,12-18,25,27,29-32,35,38,44,46,61H,11,19-24,26,28H2,1-7H3,(H,56,62)/t31?,32-,38+,44-,46+/m0/s1
• InChIKey: KFNPNAIFTBWEBU-ZKHBERFHSA-N
• XLogP: 8.99
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.63
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-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-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171104637) is (2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-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-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-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-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-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](C2=CC(OCCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)=CCC(C)O2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is KFNPNAIFTBWEBU-ZKHBERFHSA-N. The full InChI is InChI=1S/C53H61ClN6O6S/c1-30(2)46(51(64)59-28-38(61)26-44(59)49(62)56-32(4)34-12-14-36(15-13-34)48-33(5)55-29-67-48)45-27-39(17-11-31(3)66-45)65-24-23-58-21-19-35(20-22-58)37-16-18-42-40(25-37)53(6,7)52-57-50(63)47-41(54)9-8-10-43(47)60(42)52/h8-10,12-18,25,27,29-32,35,38,44,46,61H,11,19-24,26,28H2,1-7H3,(H,56,62)/t31?,32-,38+,44-,46+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 945.63 g/mol, XLogP of 8.99, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171104637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).