N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide

C51H52N10O6S — CID 172875174

About N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide

N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide (PubChem CID 172875174) has the molecular formula C51H52N10O6S and a molecular weight of 933.11 g/mol. Its IUPAC name is N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide.

Molecular Properties

• Compound Name: N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide
• PubChem CID: 172875174
• Molecular Formula: C51H52N10O6S
• Molecular Weight: 933.11 g/mol
• Exact Mass: 932.38
• IUPAC Name: N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CC(=O)Nc2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H52N10O6S/c1-29(31-13-15-32(16-14-31)46-30(2)55-28-68-46)56-49(66)42-22-37(62)26-61(42)50(67)47(51(3,4)5)60-45(64)24-44(63)58-34-19-17-33(18-20-34)48(65)59-36-10-8-9-35(21-36)57-43-23-41(53-27-54-43)39-25-52-40-12-7-6-11-38(39)40/h6-21,23,25,27-29,37,42,47,52,62H,22,24,26H2,1-5H3,(H,56,66)(H,58,63)(H,59,65)(H,60,64)(H,53,54,57)
• InChIKey: KGSHJSFRZGXULC-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 223.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	933.11
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide?

The IUPAC name of N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide (CID 172875174) is N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide.

What is the SMILES notation for N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide?

The canonical SMILES for N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CC(=O)Nc2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1.

What is the InChIKey of N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide?

The InChIKey is KGSHJSFRZGXULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N10O6S/c1-29(31-13-15-32(16-14-31)46-30(2)55-28-68-46)56-49(66)42-22-37(62)26-61(42)50(67)47(51(3,4)5)60-45(64)24-44(63)58-34-19-17-33(18-20-34)48(65)59-36-10-8-9-35(21-36)57-43-23-41(53-27-54-43)39-25-52-40-12-7-6-11-38(39)40/h6-21,23,25,27-29,37,42,47,52,62H,22,24,26H2,1-5H3,(H,56,66)(H,58,63)(H,59,65)(H,60,64)(H,53,54,57).

What are the key properties of N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide?

N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide has a molecular weight of 933.11 g/mol, XLogP of 7.75, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[4-[[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]carbamoyl]phenyl]propanediamide is sourced from PubChem (CID 172875174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).