N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide

C58H75N9O9S — CID 135147422

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide (PubChem CID 135147422) has the molecular formula C58H75N9O9S and a molecular weight of 1074.36 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide
• PubChem CID: 135147422
• Molecular Formula: C58H75N9O9S
• Molecular Weight: 1074.36 g/mol
• Exact Mass: 1073.54
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NCCOCCOCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nc3)cc3c2CCC(C)N3C2CCOCC2)c(=O)[nH]1
• InChI: InChI=1S/C58H75N9O9S/c1-34-25-35(2)63-55(71)47(34)30-61-54(70)46-26-42(27-48-45(46)15-9-36(3)67(48)43-17-20-74-21-18-43)41-14-16-50(60-29-41)59-19-22-75-23-24-76-32-51(69)65-53(58(6,7)8)57(73)66-31-44(68)28-49(66)56(72)64-37(4)39-10-12-40(13-11-39)52-38(5)62-33-77-52/h10-14,16,25-27,29,33,36-37,43-44,49,53,68H,9,15,17-24,28,30-32H2,1-8H3,(H,59,60)(H,61,70)(H,63,71)(H,64,72)(H,65,69)/t36?,37-,44+,49-,53?/m0/s1
• InChIKey: UHKWXPGHQBOVQH-FIPGGQDPSA-N
• XLogP: 6.55
• TPSA: 229.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1074.36
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide (CID 135147422) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NCCOCCOCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nc3)cc3c2CCC(C)N3C2CCOCC2)c(=O)[nH]1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide?

The InChIKey is UHKWXPGHQBOVQH-FIPGGQDPSA-N. The full InChI is InChI=1S/C58H75N9O9S/c1-34-25-35(2)63-55(71)47(34)30-61-54(70)46-26-42(27-48-45(46)15-9-36(3)67(48)43-17-20-74-21-18-43)41-14-16-50(60-29-41)59-19-22-75-23-24-76-32-51(69)65-53(58(6,7)8)57(73)66-31-44(68)28-49(66)56(72)64-37(4)39-10-12-40(13-11-39)52-38(5)62-33-77-52/h10-14,16,25-27,29,33,36-37,43-44,49,53,68H,9,15,17-24,28,30-32H2,1-8H3,(H,59,60)(H,61,70)(H,63,71)(H,64,72)(H,65,69)/t36?,37-,44+,49-,53?/m0/s1.

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide has a molecular weight of 1074.36 g/mol, XLogP of 6.55, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-pyridinyl]-2-methyl-1-(oxan-4-yl)-3,4-dihydro-2H-quinoline-5-carboxamide is sourced from PubChem (CID 135147422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).