2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide

C39H60N4O4S — CID 52953357

About 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide

2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (PubChem CID 52953357) has the molecular formula C39H60N4O4S and a molecular weight of 681.00 g/mol. Its IUPAC name is 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
• PubChem CID: 52953357
• Molecular Formula: C39H60N4O4S
• Molecular Weight: 681.00 g/mol
• Exact Mass: 680.43
• IUPAC Name: 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
• SMILES: Cc1ccc(O)c(CN(Cc2cccc(CN3C(C(=O)N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)CCS3(=O)=O)c2)[C@H](CN(C)C)CC(C)(C)C)c1
• InChI: InChI=1S/C39H60N4O4S/c1-26-13-14-36(44)30(17-26)24-42(32(25-41(8)9)21-38(3,4)5)22-28-11-10-12-29(18-28)23-43-35(15-16-48(43,46)47)37(45)40-34-20-31-19-33(27(34)2)39(31,6)7/h10-14,17-18,27,31-35,44H,15-16,19-25H2,1-9H3,(H,40,45)/t27-,31+,32-,33-,34-,35?/m0/s1
• InChIKey: GEDKBFCKUPATOB-YPXYCHMESA-N
• XLogP: 6.16
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.00
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?

The IUPAC name of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide (CID 52953357) is 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide.

What is the SMILES notation for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?

The canonical SMILES for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide is Cc1ccc(O)c(CN(Cc2cccc(CN3C(C(=O)N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)CCS3(=O)=O)c2)[C@H](CN(C)C)CC(C)(C)C)c1.

What is the InChIKey of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?

The InChIKey is GEDKBFCKUPATOB-YPXYCHMESA-N. The full InChI is InChI=1S/C39H60N4O4S/c1-26-13-14-36(44)30(17-26)24-42(32(25-41(8)9)21-38(3,4)5)22-28-11-10-12-29(18-28)23-43-35(15-16-48(43,46)47)37(45)40-34-20-31-19-33(27(34)2)39(31,6)7/h10-14,17-18,27,31-35,44H,15-16,19-25H2,1-9H3,(H,40,45)/t27-,31+,32-,33-,34-,35?/m0/s1.

What are the key properties of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide?

2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide has a molecular weight of 681.00 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-hydroxy-5-methylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 52953357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).