(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C42H61N5O6 — CID 90155526

About (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 90155526) has the molecular formula C42H61N5O6 and a molecular weight of 731.98 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 90155526
• Molecular Formula: C42H61N5O6
• Molecular Weight: 731.98 g/mol
• Exact Mass: 731.46
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C=C1CCCN1CCCNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1
• InChI: InChI=1S/C42H61N5O6/c1-25-12-10-16-46(25)17-11-15-43-40(50)30-18-29(19-32(20-30)45(6)7)33-14-9-13-28(39(33)52-8)23-47-38(37(27(3)49)36(24-48)53-47)41(51)44-35-22-31-21-34(26(35)2)42(31,4)5/h9,13-14,18-20,26-27,31,34-38,48-49H,1,10-12,15-17,21-24H2,2-8H3,(H,43,50)(H,44,51)/t26-,27-,31+,34-,35-,36-,37+,38-/m0/s1
• InChIKey: YGNWWFDYZPFRPY-KCDKCMCLSA-N
• XLogP: 4.82
• TPSA: 126.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.98
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 90155526) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C=C1CCCN1CCCNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is YGNWWFDYZPFRPY-KCDKCMCLSA-N. The full InChI is InChI=1S/C42H61N5O6/c1-25-12-10-16-46(25)17-11-15-43-40(50)30-18-29(19-32(20-30)45(6)7)33-14-9-13-28(39(33)52-8)23-47-38(37(27(3)49)36(24-48)53-47)41(51)44-35-22-31-21-34(26(35)2)42(31,4)5/h9,13-14,18-20,26-27,31,34-38,48-49H,1,10-12,15-17,21-24H2,2-8H3,(H,43,50)(H,44,51)/t26-,27-,31+,34-,35-,36-,37+,38-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 731.98 g/mol, XLogP of 4.82, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[3-(2-methylidenepyrrolidin-1-yl)propylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 90155526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).