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

C42H54N4O6 — CID 89268928

About (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(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-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89268928) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(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-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 89268928
• Molecular Formula: C42H54N4O6
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.40
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H](CO)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H]2CC2c2ccccc2)cc(N(C)C)c1
• InChI: InChI=1S/C42H54N4O6/c1-24-34-18-29(42(34,2)3)19-35(24)43-41(50)38-33(22-47)37(23-48)52-46(38)21-26-13-10-14-31(39(26)51-6)27-15-28(17-30(16-27)45(4)5)40(49)44-36-20-32(36)25-11-8-7-9-12-25/h7-17,24,29,32-38,47-48H,18-23H2,1-6H3,(H,43,50)(H,44,49)/t24-,29+,32?,33+,34-,35-,36-,37-,38-/m0/s1
• InChIKey: YNBZHCTUKVWSRV-YRVMYVEUSA-N
• XLogP: 4.99
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(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-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89268928) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(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-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(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-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H](CO)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H]2CC2c2ccccc2)cc(N(C)C)c1.

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

The InChIKey is YNBZHCTUKVWSRV-YRVMYVEUSA-N. The full InChI is InChI=1S/C42H54N4O6/c1-24-34-18-29(42(34,2)3)19-35(24)43-41(50)38-33(22-47)37(23-48)52-46(38)21-26-13-10-14-31(39(26)51-6)27-15-28(17-30(16-27)45(4)5)40(49)44-36-20-32(36)25-11-8-7-9-12-25/h7-17,24,29,32-38,47-48H,18-23H2,1-6H3,(H,43,50)(H,44,49)/t24-,29+,32?,33+,34-,35-,36-,37-,38-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(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-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(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 710.92 g/mol, XLogP of 4.99, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(1S)-2-phenylcyclopropyl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4,5-bis(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 89268928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).