2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate

C92H128N10O18 — CID 162207745

About 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate

2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate (PubChem CID 162207745) has the molecular formula C92H128N10O18 and a molecular weight of 1662.09 g/mol. Its IUPAC name is 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate.

Molecular Properties

• Compound Name: 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate
• PubChem CID: 162207745
• Molecular Formula: C92H128N10O18
• Molecular Weight: 1662.09 g/mol
• Exact Mass: 1660.94
• IUPAC Name: 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate
• SMILES: CNc1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(-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)c1.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(C)CC(=O)O)c1.O.O=CC(=O)O
• InChI: InChI=1S/C46H63N5O8.C44H61N5O6.C2H2O3.H2O/c1-27-37-21-33(46(37,3)4)22-38(27)48-45(57)42-41(28(2)53)39(26-52)59-51(42)23-30-15-12-16-36(43(30)58-8)31-18-32(20-35(19-31)50(7)25-40(54)55)44(56)47-34(24-49(5)6)17-29-13-10-9-11-14-29;1-26-36-21-32(44(36,3)4)22-37(26)47-43(53)40-39(27(2)51)38(25-50)55-49(40)23-29-15-12-16-35(41(29)54-8)30-18-31(20-33(19-30)45-5)42(52)46-34(24-48(6)7)17-28-13-10-9-11-14-28;3-1-2(4)5;/h9-16,18-20,27-28,33-34,37-39,41-42,52-53H,17,21-26H2,1-8H3,(H,47,56)(H,48,57)(H,54,55);9-16,18-20,26-27,32,34,36-40,45,50-51H,17,21-25H2,1-8H3,(H,46,52)(H,47,53);1H,(H,4,5);1H2/t27-,28-,33+,34-,37-,38-,39-,41+,42-;26-,27-,32+,34-,36-,37-,38-,39+,40-;;/m00../s1
• InChIKey: RPOHPQOSSKZCDP-RZSORVCTSA-N
• XLogP: 7.86
• TPSA: 385.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1662.09
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate?

The IUPAC name of 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate (CID 162207745) is 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate.

What is the SMILES notation for 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate?

The canonical SMILES for 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate is CNc1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(-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)c1.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(C)CC(=O)O)c1.O.O=CC(=O)O.

What is the InChIKey of 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate?

The InChIKey is RPOHPQOSSKZCDP-RZSORVCTSA-N. The full InChI is InChI=1S/C46H63N5O8.C44H61N5O6.C2H2O3.H2O/c1-27-37-21-33(46(37,3)4)22-38(27)48-45(57)42-41(28(2)53)39(26-52)59-51(42)23-30-15-12-16-36(43(30)58-8)31-18-32(20-35(19-31)50(7)25-40(54)55)44(56)47-34(24-49(5)6)17-29-13-10-9-11-14-29;1-26-36-21-32(44(36,3)4)22-37(26)47-43(53)40-39(27(2)51)38(25-50)55-49(40)23-29-15-12-16-35(41(29)54-8)30-18-31(20-33(19-30)45-5)42(52)46-34(24-48(6)7)17-28-13-10-9-11-14-28;3-1-2(4)5;/h9-16,18-20,27-28,33-34,37-39,41-42,52-53H,17,21-26H2,1-8H3,(H,47,56)(H,48,57)(H,54,55);9-16,18-20,26-27,32,34,36-40,45,50-51H,17,21-25H2,1-8H3,(H,46,52)(H,47,53);1H,(H,4,5);1H2/t27-,28-,33+,34-,37-,38-,39-,41+,42-;26-,27-,32+,34-,36-,37-,38-,39+,40-;;/m00../s1.

What are the key properties of 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate?

2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate has a molecular weight of 1662.09 g/mol, XLogP of 7.86, 33 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-methylanilino]acetic acid;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-(methylamino)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;oxaldehydic acid;hydrate is sourced from PubChem (CID 162207745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).