(2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C66H79FN10O9S — CID 159775564

About (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159775564) has the molecular formula C66H79FN10O9S and a molecular weight of 1207.48 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159775564
• Molecular Formula: C66H79FN10O9S
• Molecular Weight: 1207.48 g/mol
• Exact Mass: 1206.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCCCCN2CCN(c3ccc(Nc4nc(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)cn(C)c4=O)nc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C66H79FN10O9S/c1-42-22-33-87-59(42)45-14-12-43(13-15-45)37-69-62(81)55-36-49(79)39-77(55)64(83)60(66(2,3)4)72-57(80)21-30-86-32-31-85-29-8-6-7-23-74-25-27-75(28-26-74)48-18-19-56(68-38-48)71-61-65(84)73(5)40-53(70-61)50-10-9-11-54(51(50)41-78)76-24-20-46-34-47(44-16-17-44)35-52(67)58(46)63(76)82/h9-15,18-20,22,24,33-35,38,40,44,49,55,60,78-79H,6-8,16-17,21,23,25-32,36-37,39,41H2,1-5H3,(H,69,81)(H,72,80)(H,68,70,71)/t49-,55+,60-/m1/s1
• InChIKey: GACWPNPSSZZACM-SCHNVZMWSA-N
• XLogP: 7.96
• TPSA: 225.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.48
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	5
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-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159775564) is (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCCCCN2CCN(c3ccc(Nc4nc(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)cn(C)c4=O)nc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GACWPNPSSZZACM-SCHNVZMWSA-N. The full InChI is InChI=1S/C66H79FN10O9S/c1-42-22-33-87-59(42)45-14-12-43(13-15-45)37-69-62(81)55-36-49(79)39-77(55)64(83)60(66(2,3)4)72-57(80)21-30-86-32-31-85-29-8-6-7-23-74-25-27-75(28-26-74)48-18-19-56(68-38-48)71-61-65(84)73(5)40-53(70-61)50-10-9-11-54(51(50)41-78)76-24-20-46-34-47(44-16-17-44)35-52(67)58(46)63(76)82/h9-15,18-20,22,24,33-35,38,40,44,49,55,60,78-79H,6-8,16-17,21,23,25-32,36-37,39,41H2,1-5H3,(H,69,81)(H,72,80)(H,68,70,71)/t49-,55+,60-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1207.48 g/mol, XLogP of 7.96, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]pentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159775564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).