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

C47H67N5O8 — CID 59724542

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

(3S,4S,5R)-2-[[3-[3-[bis(2-hydroxyethyl)amino]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59724542) has the molecular formula C47H67N5O8 and a molecular weight of 830.08 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-[bis(2-hydroxyethyl)amino]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-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-[bis(2-hydroxyethyl)amino]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59724542
• Molecular Formula: C47H67N5O8
• Molecular Weight: 830.08 g/mol
• Exact Mass: 829.50
• IUPAC Name: (3S,4S,5R)-2-[[3-[3-[bis(2-hydroxyethyl)amino]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[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](Cc2ccccc2)CN(C)C)cc(N(CCO)CCO)c1
• InChI: InChI=1S/C47H67N5O8/c1-29-39-24-35(47(39,3)4)25-40(29)49-46(58)43-42(30(2)56)41(28-55)60-52(43)26-32-14-11-15-38(44(32)59-7)33-21-34(23-37(22-33)51(16-18-53)17-19-54)45(57)48-36(27-50(5)6)20-31-12-9-8-10-13-31/h8-15,21-23,29-30,35-36,39-43,53-56H,16-20,24-28H2,1-7H3,(H,48,57)(H,49,58)/t29-,30-,35-,36-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: YKAVCRRGBJAWEF-JEUKBCOKSA-N
• XLogP: 3.72
• TPSA: 167.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.08
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[3-[bis(2-hydroxyethyl)amino]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-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-[bis(2-hydroxyethyl)amino]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59724542) is (3S,4S,5R)-2-[[3-[3-[bis(2-hydroxyethyl)amino]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-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-[bis(2-hydroxyethyl)amino]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-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-[bis(2-hydroxyethyl)amino]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[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](Cc2ccccc2)CN(C)C)cc(N(CCO)CCO)c1.

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

The InChIKey is YKAVCRRGBJAWEF-JEUKBCOKSA-N. The full InChI is InChI=1S/C47H67N5O8/c1-29-39-24-35(47(39,3)4)25-40(29)49-46(58)43-42(30(2)56)41(28-55)60-52(43)26-32-14-11-15-38(44(32)59-7)33-21-34(23-37(22-33)51(16-18-53)17-19-54)45(57)48-36(27-50(5)6)20-31-12-9-8-10-13-31/h8-15,21-23,29-30,35-36,39-43,53-56H,16-20,24-28H2,1-7H3,(H,48,57)(H,49,58)/t29-,30-,35-,36-,39-,40-,41-,42-,43-/m0/s1.

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

(3S,4S,5R)-2-[[3-[3-[bis(2-hydroxyethyl)amino]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 830.08 g/mol, XLogP of 3.72, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[3-[bis(2-hydroxyethyl)amino]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59724542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).