(2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H66ClF2N13O7S — CID 163998746

About (2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163998746) has the molecular formula C60H66ClF2N13O7S and a molecular weight of 1186.79 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163998746
• Molecular Formula: C60H66ClF2N13O7S
• Molecular Weight: 1186.79 g/mol
• Exact Mass: 1185.46
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNCCn2cc(COCCOCCNC(=O)c3ccc(Nc4ncc5c(n4)-c4ccc(Cl)cc4C(c4c(F)cccc4F)=NC5)cc3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C60H66ClF2N13O7S/c1-36-54(84-35-69-36)38-12-10-37(11-13-38)29-67-57(80)49-28-44(77)33-76(49)58(81)55(60(2,3)4)71-50(78)9-6-20-64-21-23-75-32-43(73-74-75)34-83-26-25-82-24-22-65-56(79)39-14-17-42(18-15-39)70-59-68-31-40-30-66-53(51-47(62)7-5-8-48(51)63)46-27-41(61)16-19-45(46)52(40)72-59/h5,7-8,10-19,27,31-32,35,44,49,55,64,77H,6,9,20-26,28-30,33-34H2,1-4H3,(H,65,79)(H,67,80)(H,71,78)(H,68,70,72)/t44-,49+,55-/m1/s1
• InChIKey: UHARJNGEOLQECJ-YJWOLHNASA-N
• XLogP: 7.34
• TPSA: 252.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1186.79
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163998746) is (2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNCCn2cc(COCCOCCNC(=O)c3ccc(Nc4ncc5c(n4)-c4ccc(Cl)cc4C(c4c(F)cccc4F)=NC5)cc3)nn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UHARJNGEOLQECJ-YJWOLHNASA-N. The full InChI is InChI=1S/C60H66ClF2N13O7S/c1-36-54(84-35-69-36)38-12-10-37(11-13-38)29-67-57(80)49-28-44(77)33-76(49)58(81)55(60(2,3)4)71-50(78)9-6-20-64-21-23-75-32-43(73-74-75)34-83-26-25-82-24-22-65-56(79)39-14-17-42(18-15-39)70-59-68-31-40-30-66-53(51-47(62)7-5-8-48(51)63)46-27-41(61)16-19-45(46)52(40)72-59/h5,7-8,10-19,27,31-32,35,44,49,55,64,77H,6,9,20-26,28-30,33-34H2,1-4H3,(H,65,79)(H,67,80)(H,71,78)(H,68,70,72)/t44-,49+,55-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1186.79 g/mol, XLogP of 7.34, 25 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[2-[4-[2-[2-[[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethylamino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163998746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).