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

C50H52ClN7O5S — CID 171105026

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

(2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 171105026) has the molecular formula C50H52ClN7O5S and a molecular weight of 898.53 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 171105026
• Molecular Formula: C50H52ClN7O5S
• Molecular Weight: 898.53 g/mol
• Exact Mass: 897.34
• IUPAC Name: (2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C#CCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)cc2)C(C)C)on1
• InChI: InChI=1S/C50H52ClN7O5S/c1-28(2)43(42-23-29(3)55-63-42)48(62)57-26-35(59)25-41(57)46(60)53-30(4)31-12-14-33(15-13-31)45-38(52-27-64-45)10-8-20-56-21-18-32(19-22-56)34-16-17-39-36(24-34)50(5,6)49-54-47(61)44-37(51)9-7-11-40(44)58(39)49/h7,9,11-17,23-24,27-28,30,32,35,41,43,59H,18-22,25-26H2,1-6H3,(H,53,60)/t30-,35+,41-,43?/m0/s1
• InChIKey: ALSXKVBYLBZWDT-ZNLJKXJKSA-N
• XLogP: 7.91
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.53
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 171105026) is (2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C#CCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)cc2)C(C)C)on1.

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

The InChIKey is ALSXKVBYLBZWDT-ZNLJKXJKSA-N. The full InChI is InChI=1S/C50H52ClN7O5S/c1-28(2)43(42-23-29(3)55-63-42)48(62)57-26-35(59)25-41(57)46(60)53-30(4)31-12-14-33(15-13-31)45-38(52-27-64-45)10-8-20-56-21-18-32(19-22-56)34-16-17-39-36(24-34)50(5,6)49-54-47(61)44-37(51)9-7-11-40(44)58(39)49/h7,9,11-17,23-24,27-28,30,32,35,41,43,59H,18-22,25-26H2,1-6H3,(H,53,60)/t30-,35+,41-,43?/m0/s1.

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

(2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 898.53 g/mol, XLogP of 7.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171105026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).