(2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C48H53ClN8O5S — CID 171105310

About (2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171105310) has the molecular formula C48H53ClN8O5S and a molecular weight of 889.52 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171105310
• Molecular Formula: C48H53ClN8O5S
• Molecular Weight: 889.52 g/mol
• Exact Mass: 888.35
• IUPAC Name: (2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-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](NC(=O)CCCCn2cc(-c3ccc4c(c3)-n3c(nc(=O)c5c(Cl)cccc53)C4(C)C)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C48H53ClN8O5S/c1-27(29-14-16-30(17-15-29)41-28(2)50-26-63-41)52-43(60)38-22-33(58)25-56(38)45(62)42(47(3,4)5)53-39(59)13-8-9-20-55-24-32(23-51-55)31-18-19-34-37(21-31)57-36-12-10-11-35(49)40(36)44(61)54-46(57)48(34,6)7/h10-12,14-19,21,23-24,26-27,33,38,42,58H,8-9,13,20,22,25H2,1-7H3,(H,52,60)(H,53,59)/t27-,33+,38-,42+/m0/s1
• InChIKey: UPAYEQUSWJMSOJ-LHODMVGZSA-N
• XLogP: 7.51
• TPSA: 164.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.52
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171105310) is (2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-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](NC(=O)CCCCn2cc(-c3ccc4c(c3)-n3c(nc(=O)c5c(Cl)cccc53)C4(C)C)cn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is UPAYEQUSWJMSOJ-LHODMVGZSA-N. The full InChI is InChI=1S/C48H53ClN8O5S/c1-27(29-14-16-30(17-15-29)41-28(2)50-26-63-41)52-43(60)38-22-33(58)25-56(38)45(62)42(47(3,4)5)53-39(59)13-8-9-20-55-24-32(23-51-55)31-18-19-34-37(21-31)57-36-12-10-11-35(49)40(36)44(61)54-46(57)48(34,6)7/h10-12,14-19,21,23-24,26-27,33,38,42,58H,8-9,13,20,22,25H2,1-7H3,(H,52,60)(H,53,59)/t27-,33+,38-,42+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 889.52 g/mol, XLogP of 7.51, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171105310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).