(3S,4R,5R)-2-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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

C46H64N4O6 — CID 89268841

About (3S,4R,5R)-2-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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 89268841) has the molecular formula C46H64N4O6 and a molecular weight of 769.04 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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: 89268841
• Molecular Formula: C46H64N4O6
• Molecular Weight: 769.04 g/mol
• Exact Mass: 768.48
• IUPAC Name: (3S,4R,5R)-2-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3cccc(C(O)N[C@@H](Cc4ccccc4)CN(C)C)c3)c2OCC2CC2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C46H64N4O6/c1-28-38-22-35(46(38,3)4)23-39(28)48-45(54)42-41(29(2)52)40(26-51)56-50(42)24-34-16-11-17-37(43(34)55-27-31-18-19-31)32-14-10-15-33(21-32)44(53)47-36(25-49(5)6)20-30-12-8-7-9-13-30/h7-17,21,28-29,31,35-36,38-42,44,47,51-53H,18-20,22-27H2,1-6H3,(H,48,54)/t28-,29-,35+,36-,38-,39-,40-,41+,42-,44?/m0/s1
• InChIKey: QUYQKNIMWQMNBF-VGYOZJPESA-N
• XLogP: 5.56
• TPSA: 126.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.04
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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 89268841) is (3S,4R,5R)-2-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3cccc(C(O)N[C@@H](Cc4ccccc4)CN(C)C)c3)c2OCC2CC2)C[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of (3S,4R,5R)-2-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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 QUYQKNIMWQMNBF-VGYOZJPESA-N. The full InChI is InChI=1S/C46H64N4O6/c1-28-38-22-35(46(38,3)4)23-39(28)48-45(54)42-41(29(2)52)40(26-51)56-50(42)24-34-16-11-17-37(43(34)55-27-31-18-19-31)32-14-10-15-33(21-32)44(53)47-36(25-49(5)6)20-30-12-8-7-9-13-30/h7-17,21,28-29,31,35-36,38-42,44,47,51-53H,18-20,22-27H2,1-6H3,(H,48,54)/t28-,29-,35+,36-,38-,39-,40-,41+,42-,44?/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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 769.04 g/mol, XLogP of 5.56, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[2-(cyclopropylmethoxy)-3-[3-[[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-hydroxymethyl]phenyl]phenyl]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 89268841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).