(3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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

C43H66N4O5 — CID 59560722

About (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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 59560722) has the molecular formula C43H66N4O5 and a molecular weight of 719.02 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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: 59560722
• Molecular Formula: C43H66N4O5
• Molecular Weight: 719.02 g/mol
• Exact Mass: 718.50
• IUPAC Name: (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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: C=CCOc1ccccc1CN(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)[C@@H](CC(C)C)CN(C)C
• InChI: InChI=1S/C43H66N4O5/c1-10-18-51-38-17-12-11-16-33(38)25-46(35(19-28(2)3)26-45(8)9)23-31-14-13-15-32(20-31)24-47-41(40(30(5)49)39(27-48)52-47)42(50)44-37-22-34-21-36(29(37)4)43(34,6)7/h10-17,20,28-30,34-37,39-41,48-49H,1,18-19,21-27H2,2-9H3,(H,44,50)/t29-,30-,34-,35-,36+,37-,39-,40+,41-/m0/s1
• InChIKey: LTSHSMAROZJSGL-BYUMJQEVSA-N
• XLogP: 5.89
• TPSA: 97.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.02
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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 59560722) is (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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 C=CCOc1ccccc1CN(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)[C@@H](CC(C)C)CN(C)C.

What is the InChIKey of (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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 LTSHSMAROZJSGL-BYUMJQEVSA-N. The full InChI is InChI=1S/C43H66N4O5/c1-10-18-51-38-17-12-11-16-33(38)25-46(35(19-28(2)3)26-45(8)9)23-31-14-13-15-32(20-31)24-47-41(40(30(5)49)39(27-48)52-47)42(50)44-37-22-34-21-36(29(37)4)43(34,6)7/h10-17,20,28-30,34-37,39-41,48-49H,1,18-19,21-27H2,2-9H3,(H,44,50)/t29-,30-,34-,35-,36+,37-,39-,40+,41-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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 719.02 g/mol, XLogP of 5.89, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-prop-2-enoxyphenyl)methyl]amino]methyl]phenyl]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 59560722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).