(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

C80H75Cl3F3N17O13S3 — CID 155129843

About (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 155129843) has the molecular formula C80H75Cl3F3N17O13S3 and a molecular weight of 1742.14 g/mol. Its IUPAC name is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
• PubChem CID: 155129843
• Molecular Formula: C80H75Cl3F3N17O13S3
• Molecular Weight: 1742.14 g/mol
• Exact Mass: 1739.39
• IUPAC Name: (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
• SMILES: CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(N(C)C)c(N(CNC(=O)[C@H](C)Cn4cnc5ccc(-c6cnc(N(C)C)c(N(C[C@H]7C[C@@H]7NC(=O)[C@@H](C)Cn7cnc8ccc(-c9cnc(OC)c(NS(=O)(=O)c%10ccc(F)cc%10Cl)c9)cc8c7=O)S(=O)(=O)c7ccc(F)cc7Cl)c6)cc5c4=O)S(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
• InChI: InChI=1S/C80H75Cl3F3N17O13S3/c1-43(74(104)87-4)35-99-39-91-63-18-12-48(24-57(63)78(99)107)51-28-68(73(89-33-51)98(7)8)103(119(114,115)71-21-15-55(86)31-61(71)83)42-94-75(105)44(2)36-100-40-92-64-17-11-47(23-58(64)79(100)108)50-27-67(72(88-32-50)97(5)6)102(118(112,113)70-20-14-54(85)30-60(70)82)38-52-26-65(52)95-76(106)45(3)37-101-41-93-62-16-10-46(22-56(62)80(101)109)49-25-66(77(116-9)90-34-49)96-117(110,111)69-19-13-53(84)29-59(69)81/h10-25,27-34,39-41,43-45,52,65,96H,26,35-38,42H2,1-9H3,(H,87,104)(H,94,105)(H,95,106)/t43-,44-,45+,52-,65+/m1/s1
• InChIKey: YYQYNVATVVNTQL-BZLRMIPFSA-N
• XLogP: 10.34
• TPSA: 367.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.14
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 155129843) is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The canonical SMILES for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(N(C)C)c(N(CNC(=O)[C@H](C)Cn4cnc5ccc(-c6cnc(N(C)C)c(N(C[C@H]7C[C@@H]7NC(=O)[C@@H](C)Cn7cnc8ccc(-c9cnc(OC)c(NS(=O)(=O)c%10ccc(F)cc%10Cl)c9)cc8c7=O)S(=O)(=O)c7ccc(F)cc7Cl)c6)cc5c4=O)S(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O.

What is the InChIKey of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The InChIKey is YYQYNVATVVNTQL-BZLRMIPFSA-N. The full InChI is InChI=1S/C80H75Cl3F3N17O13S3/c1-43(74(104)87-4)35-99-39-91-63-18-12-48(24-57(63)78(99)107)51-28-68(73(89-33-51)98(7)8)103(119(114,115)71-21-15-55(86)31-61(71)83)42-94-75(105)44(2)36-100-40-92-64-17-11-47(23-58(64)79(100)108)50-27-67(72(88-32-50)97(5)6)102(118(112,113)70-20-14-54(85)30-60(70)82)38-52-26-65(52)95-76(106)45(3)37-101-41-93-62-16-10-46(22-56(62)80(101)109)49-25-66(77(116-9)90-34-49)96-117(110,111)69-19-13-53(84)29-59(69)81/h10-25,27-34,39-41,43-45,52,65,96H,26,35-38,42H2,1-9H3,(H,87,104)(H,94,105)(H,95,106)/t43-,44-,45+,52-,65+/m1/s1.

What are the key properties of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 1742.14 g/mol, XLogP of 10.34, 29 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[[(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonyl-[[(1R,2S)-2-[[(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]cyclopropyl]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methylpropanoyl]amino]methyl]amino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 155129843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).