(3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C46H66N4O4 — CID 66613155

About (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 66613155) has the molecular formula C46H66N4O4 and a molecular weight of 739.06 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-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,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 66613155
• Molecular Formula: C46H66N4O4
• Molecular Weight: 739.06 g/mol
• Exact Mass: 738.51
• IUPAC Name: (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC[C@@H]1[C@H](CO)ON(Cc2cccc(CN(Cc3ccccc3Oc3ccccc3)[C@@H](CC(C)C)CN(C)C)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C46H66N4O4/c1-9-39-43(30-51)54-50(44(39)45(52)47-41-25-36-24-40(32(41)4)46(36,5)6)27-34-17-15-16-33(23-34)26-49(37(22-31(2)3)29-48(7)8)28-35-18-13-14-21-42(35)53-38-19-11-10-12-20-38/h10-21,23,31-32,36-37,39-41,43-44,51H,9,22,24-30H2,1-8H3,(H,47,52)/t32-,36+,37-,39+,40-,41-,43-,44-/m0/s1
• InChIKey: LRXTUWSMULNGGH-JPFLSXMISA-N
• XLogP: 8.15
• TPSA: 77.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.06
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-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,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 66613155) is (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-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,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-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,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC[C@@H]1[C@H](CO)ON(Cc2cccc(CN(Cc3ccccc3Oc3ccccc3)[C@@H](CC(C)C)CN(C)C)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.

What is the InChIKey of (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-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 LRXTUWSMULNGGH-JPFLSXMISA-N. The full InChI is InChI=1S/C46H66N4O4/c1-9-39-43(30-51)54-50(44(39)45(52)47-41-25-36-24-40(32(41)4)46(36,5)6)27-34-17-15-16-33(23-34)26-49(37(22-31(2)3)29-48(7)8)28-35-18-13-14-21-42(35)53-38-19-11-10-12-20-38/h10-21,23,31-32,36-37,39-41,43-44,51H,9,22,24-30H2,1-8H3,(H,47,52)/t32-,36+,37-,39+,40-,41-,43-,44-/m0/s1.

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

(3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-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 739.06 g/mol, XLogP of 8.15, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-4-ethyl-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 66613155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).