(3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C43H64N4O7 — CID 59724845

About (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59724845) has the molecular formula C43H64N4O7 and a molecular weight of 749.01 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59724845
• Molecular Formula: C43H64N4O7
• Molecular Weight: 749.01 g/mol
• Exact Mass: 748.48
• IUPAC Name: (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1ccc(-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)cc1C(=O)N[C@H](CN(C)C)C1CCCCC1
• InChI: InChI=1S/C43H64N4O7/c1-25-33-20-30(43(33,3)4)21-34(25)44-42(51)39-38(26(2)49)37(24-48)54-47(39)22-29-15-12-16-31(40(29)53-8)28-17-18-36(52-7)32(19-28)41(50)45-35(23-46(5)6)27-13-10-9-11-14-27/h12,15-19,25-27,30,33-35,37-39,48-49H,9-11,13-14,20-24H2,1-8H3,(H,44,51)(H,45,50)/t25-,26-,30+,33+,34-,35+,37-,38-,39-/m0/s1
• InChIKey: VLBKOOKYDKVUGC-NETVHLRISA-N
• XLogP: 5.27
• TPSA: 132.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.01
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59724845) is (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1ccc(-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)cc1C(=O)N[C@H](CN(C)C)C1CCCCC1.

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

The InChIKey is VLBKOOKYDKVUGC-NETVHLRISA-N. The full InChI is InChI=1S/C43H64N4O7/c1-25-33-20-30(43(33,3)4)21-34(25)44-42(51)39-38(26(2)49)37(24-48)54-47(39)22-29-15-12-16-31(40(29)53-8)28-17-18-36(52-7)32(19-28)41(50)45-35(23-46(5)6)27-13-10-9-11-14-27/h12,15-19,25-27,30,33-35,37-39,48-49H,9-11,13-14,20-24H2,1-8H3,(H,44,51)(H,45,50)/t25-,26-,30+,33+,34-,35+,37-,38-,39-/m0/s1.

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

(3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 749.01 g/mol, XLogP of 5.27, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-4-methoxyphenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59724845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).