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

C42H66N6O5 — CID 24950776

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

(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 24950776) has the molecular formula C42H66N6O5 and a molecular weight of 735.03 g/mol. Its IUPAC name is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 24950776
• Molecular Formula: C42H66N6O5
• Molecular Weight: 735.03 g/mol
• Exact Mass: 734.51
• IUPAC Name: (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CN)[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](CC(C)C)CN(C)C)cc(N(C)C)c1
• InChI: InChI=1S/C42H66N6O5/c1-24(2)15-31(23-46(7)8)44-40(50)29-16-28(17-32(18-29)47(9)10)33-14-12-13-27(39(33)52-11)22-48-38(37(26(4)49)36(21-43)53-48)41(51)45-35-20-30-19-34(25(35)3)42(30,5)6/h12-14,16-18,24-26,30-31,34-38,49H,15,19-23,43H2,1-11H3,(H,44,50)(H,45,51)/t25-,26-,30+,31-,34+,35-,36-,37+,38-/m0/s1
• InChIKey: VRMXWHRXZXGRBZ-IRNRHNHCSA-N
• XLogP: 4.76
• TPSA: 132.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.03
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 24950776) is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CN)[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](CC(C)C)CN(C)C)cc(N(C)C)c1.

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

The InChIKey is VRMXWHRXZXGRBZ-IRNRHNHCSA-N. The full InChI is InChI=1S/C42H66N6O5/c1-24(2)15-31(23-46(7)8)44-40(50)29-16-28(17-32(18-29)47(9)10)33-14-12-13-27(39(33)52-11)22-48-38(37(26(4)49)36(21-43)53-48)41(51)45-35-20-30-19-34(25(35)3)42(30,5)6/h12-14,16-18,24-26,30-31,34-38,49H,15,19-23,43H2,1-11H3,(H,44,50)(H,45,51)/t25-,26-,30+,31-,34+,35-,36-,37+,38-/m0/s1.

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

(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 735.03 g/mol, XLogP of 4.76, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 24950776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).