5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide

C51H70N8O8S — CID 155026437

About 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide

5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide (PubChem CID 155026437) has the molecular formula C51H70N8O8S and a molecular weight of 955.24 g/mol. Its IUPAC name is 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• PubChem CID: 155026437
• Molecular Formula: C51H70N8O8S
• Molecular Weight: 955.24 g/mol
• Exact Mass: 954.50
• IUPAC Name: 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3c2CCN(C(=O)NCCCCCCCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)(C)C)C3)cc(OC)c1CN(C)C
• InChI: InChI=1S/C51H70N8O8S/c1-32-45(68-31-54-32)34-18-16-33(17-19-34)26-53-47(62)41-25-36(60)27-59(41)49(64)46(51(2,3)4)55-44(61)15-13-11-10-12-14-21-52-50(65)58-22-20-37-38(29-57(7)48(63)39(37)30-58)35-23-42(66-8)40(28-56(5)6)43(24-35)67-9/h16-19,23-24,29,31,36,41,46,60H,10-15,20-22,25-28,30H2,1-9H3,(H,52,65)(H,53,62)(H,55,61)/t36-,41+,46?/m1/s1
• InChIKey: HMUNIMHLKUUSLM-TUACHPFJSA-N
• XLogP: 5.78
• TPSA: 187.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.24
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

The IUPAC name of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide (CID 155026437) is 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

The canonical SMILES for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide is COc1cc(-c2cn(C)c(=O)c3c2CCN(C(=O)NCCCCCCCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)(C)C)C3)cc(OC)c1CN(C)C.

What is the InChIKey of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

The InChIKey is HMUNIMHLKUUSLM-TUACHPFJSA-N. The full InChI is InChI=1S/C51H70N8O8S/c1-32-45(68-31-54-32)34-18-16-33(17-19-34)26-53-47(62)41-25-36(60)27-59(41)49(64)46(51(2,3)4)55-44(61)15-13-11-10-12-14-21-52-50(65)58-22-20-37-38(29-57(7)48(63)39(37)30-58)35-23-42(66-8)40(28-56(5)6)43(24-35)67-9/h16-19,23-24,29,31,36,41,46,60H,10-15,20-22,25-28,30H2,1-9H3,(H,52,65)(H,53,62)(H,55,61)/t36-,41+,46?/m1/s1.

What are the key properties of 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide?

5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide has a molecular weight of 955.24 g/mol, XLogP of 5.78, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 155026437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).