1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H67ClN10O6S — CID 172873417

About 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 172873417) has the molecular formula C59H67ClN10O6S and a molecular weight of 1079.77 g/mol. Its IUPAC name is 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 172873417
• Molecular Formula: C59H67ClN10O6S
• Molecular Weight: 1079.77 g/mol
• Exact Mass: 1078.47
• IUPAC Name: 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCC(=O)N2CCC3(CC2)CCN(c2cncc(Nc4ncc(Cl)c(-c5cccc(-c6ccccc6)c5)n4)c2)C3=O)C(C)(C)C)cc1
• InChI: InChI=1S/C59H67ClN10O6S/c1-37(39-19-21-41(22-20-39)52-38(2)63-36-77-52)64-54(74)48-31-46(71)35-70(48)55(75)53(58(3,4)5)66-49(72)17-10-7-11-18-50(73)68-26-23-59(24-27-68)25-28-69(56(59)76)45-30-44(32-61-33-45)65-57-62-34-47(60)51(67-57)43-16-12-15-42(29-43)40-13-8-6-9-14-40/h6,8-9,12-16,19-22,29-30,32-34,36-37,46,48,53,71H,7,10-11,17-18,23-28,31,35H2,1-5H3,(H,64,74)(H,66,72)(H,62,65,67)
• InChIKey: NIQFZCJNEODJTE-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 202.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.77
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 172873417) is 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCC(=O)N2CCC3(CC2)CCN(c2cncc(Nc4ncc(Cl)c(-c5cccc(-c6ccccc6)c5)n4)c2)C3=O)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is NIQFZCJNEODJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H67ClN10O6S/c1-37(39-19-21-41(22-20-39)52-38(2)63-36-77-52)64-54(74)48-31-46(71)35-70(48)55(75)53(58(3,4)5)66-49(72)17-10-7-11-18-50(73)68-26-23-59(24-27-68)25-28-69(56(59)76)45-30-44(32-61-33-45)65-57-62-34-47(60)51(67-57)43-16-12-15-42(29-43)40-13-8-6-9-14-40/h6,8-9,12-16,19-22,29-30,32-34,36-37,46,48,53,71H,7,10-11,17-18,23-28,31,35H2,1-5H3,(H,64,74)(H,66,72)(H,62,65,67).

What are the key properties of 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1079.77 g/mol, XLogP of 9.70, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[7-[2-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172873417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).