(3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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

C39H60N4O4 — CID 89002071

About (3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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 89002071) has the molecular formula C39H60N4O4 and a molecular weight of 648.93 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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: 89002071
• Molecular Formula: C39H60N4O4
• Molecular Weight: 648.93 g/mol
• Exact Mass: 648.46
• IUPAC Name: (3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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: CCC[C@@H](CN(C)C)N(Cc1ccccc1)Cc1cccc(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)c1
• InChI: InChI=1S/C39H60N4O4/c1-8-13-32(24-41(6)7)42(21-28-14-10-9-11-15-28)22-29-16-12-17-30(18-29)23-43-37(36(27(3)45)35(25-44)47-43)38(46)40-34-20-31-19-33(26(34)2)39(31,4)5/h9-12,14-18,26-27,31-37,44-45H,8,13,19-25H2,1-7H3,(H,40,46)/t26-,27-,31+,32-,33-,34-,35-,36+,37-/m0/s1
• InChIKey: WMDPUAHCQFCTFX-WJRGDIAFSA-N
• XLogP: 5.08
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.93
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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 89002071) is (3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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 CCC[C@@H](CN(C)C)N(Cc1ccccc1)Cc1cccc(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)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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 WMDPUAHCQFCTFX-WJRGDIAFSA-N. The full InChI is InChI=1S/C39H60N4O4/c1-8-13-32(24-41(6)7)42(21-28-14-10-9-11-15-28)22-29-16-12-17-30(18-29)23-43-37(36(27(3)45)35(25-44)47-43)38(46)40-34-20-31-19-33(26(34)2)39(31,4)5/h9-12,14-18,26-27,31-37,44-45H,8,13,19-25H2,1-7H3,(H,40,46)/t26-,27-,31+,32-,33-,34-,35-,36+,37-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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 648.93 g/mol, XLogP of 5.08, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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 89002071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).