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

C44H60N4O6 — CID 89269101

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

(3S,4R,5R)-2-[[3-[3-[2-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89269101) has the molecular formula C44H60N4O6 and a molecular weight of 740.99 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[2-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[3-[2-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 89269101
• Molecular Formula: C44H60N4O6
• Molecular Weight: 740.99 g/mol
• Exact Mass: 740.45
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[2-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)NC2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cccc(CC(=O)N[C@@H](Cc2ccccc2)CN(C)C)c1
• InChI: InChI=1S/C44H60N4O6/c1-27-36-22-33(44(36,3)4)23-37(27)46-43(52)41-40(28(2)50)38(26-49)54-48(41)24-32-17-12-18-35(42(32)53-7)31-16-11-15-30(19-31)21-39(51)45-34(25-47(5)6)20-29-13-9-8-10-14-29/h8-19,27-28,33-34,36-38,40-41,49-50H,20-26H2,1-7H3,(H,45,51)(H,46,52)/t27-,28-,33+,34-,36-,37?,38-,40+,41-/m0/s1
• InChIKey: SLGPRVSOQRSCFF-USBDDRANSA-N
• XLogP: 4.85
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.99
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[2-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[3-[2-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89269101) is (3S,4R,5R)-2-[[3-[3-[2-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[3-[2-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[3-[2-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)NC2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cccc(CC(=O)N[C@@H](Cc2ccccc2)CN(C)C)c1.

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

The InChIKey is SLGPRVSOQRSCFF-USBDDRANSA-N. The full InChI is InChI=1S/C44H60N4O6/c1-27-36-22-33(44(36,3)4)23-37(27)46-43(52)41-40(28(2)50)38(26-49)54-48(41)24-32-17-12-18-35(42(32)53-7)31-16-11-15-30(19-31)21-39(51)45-34(25-47(5)6)20-29-13-9-8-10-14-29/h8-19,27-28,33-34,36-38,40-41,49-50H,20-26H2,1-7H3,(H,45,51)(H,46,52)/t27-,28-,33+,34-,36-,37?,38-,40+,41-/m0/s1.

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

(3S,4R,5R)-2-[[3-[3-[2-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 740.99 g/mol, XLogP of 4.85, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[2-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-2-oxoethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89269101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).