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

C44H69N5O6 — CID 58419576

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

(3S,4R,5R)-2-[[3-[3-(diethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419576) has the molecular formula C44H69N5O6 and a molecular weight of 764.06 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(diethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[3-(diethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58419576
• Molecular Formula: C44H69N5O6
• Molecular Weight: 764.06 g/mol
• Exact Mass: 763.52
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-(diethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CCN(CC)c1cc(C(=O)N[C@@H](CC(C)C)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
• InChI: InChI=1S/C44H69N5O6/c1-12-48(13-2)34-19-30(18-31(20-34)42(52)45-33(17-26(3)4)24-47(9)10)35-16-14-15-29(41(35)54-11)23-49-40(39(28(6)51)38(25-50)55-49)43(53)46-37-22-32-21-36(27(37)5)44(32,7)8/h14-16,18-20,26-28,32-33,36-40,50-51H,12-13,17,21-25H2,1-11H3,(H,45,52)(H,46,53)/t27-,28-,32-,33-,36+,37-,38-,39+,40-/m0/s1
• InChIKey: CSLUJNQVPKOLJX-ITJBMYGQSA-N
• XLogP: 5.58
• TPSA: 126.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.06
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S,4R,5R)-2-[[3-[3-(diethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419576) is (3S,4R,5R)-2-[[3-[3-(diethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-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-[3-(diethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[3-(diethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CCN(CC)c1cc(C(=O)N[C@@H](CC(C)C)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.

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

The InChIKey is CSLUJNQVPKOLJX-ITJBMYGQSA-N. The full InChI is InChI=1S/C44H69N5O6/c1-12-48(13-2)34-19-30(18-31(20-34)42(52)45-33(17-26(3)4)24-47(9)10)35-16-14-15-29(41(35)54-11)23-49-40(39(28(6)51)38(25-50)55-49)43(53)46-37-22-32-21-36(27(37)5)44(32,7)8/h14-16,18-20,26-28,32-33,36-40,50-51H,12-13,17,21-25H2,1-11H3,(H,45,52)(H,46,53)/t27-,28-,32-,33-,36+,37-,38-,39+,40-/m0/s1.

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

(3S,4R,5R)-2-[[3-[3-(diethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 764.06 g/mol, XLogP of 5.58, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-(diethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).