(3S,4R,5R)-2-[[3-[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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

C45H71N5O6 — CID 59725190

About (3S,4R,5R)-2-[[3-[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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 59725190) has the molecular formula C45H71N5O6 and a molecular weight of 778.09 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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: 59725190
• Molecular Formula: C45H71N5O6
• Molecular Weight: 778.09 g/mol
• Exact Mass: 777.54
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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: COc1c(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)cccc1-c1cc(C(O)N[C@@H](CC(C)C)CN(C)C)cc(N2CCCCC2)c1
• InChI: InChI=1S/C45H71N5O6/c1-27(2)18-34(25-48(7)8)46-43(53)32-19-31(20-35(21-32)49-16-11-10-12-17-49)36-15-13-14-30(42(36)55-9)24-50-41(40(29(4)52)39(26-51)56-50)44(54)47-38-23-33-22-37(28(38)3)45(33,5)6/h13-15,19-21,27-29,33-34,37-41,43,46,51-53H,10-12,16-18,22-26H2,1-9H3,(H,47,54)/t28-,29-,33-,34-,37+,38-,39-,40+,41-,43?/m0/s1
• InChIKey: REVGKIWNLODNMQ-IVPTWTKOSA-N
• XLogP: 5.57
• TPSA: 130.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.09
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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 59725190) is (3S,4R,5R)-2-[[3-[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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 COc1c(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)cccc1-c1cc(C(O)N[C@@H](CC(C)C)CN(C)C)cc(N2CCCCC2)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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 REVGKIWNLODNMQ-IVPTWTKOSA-N. The full InChI is InChI=1S/C45H71N5O6/c1-27(2)18-34(25-48(7)8)46-43(53)32-19-31(20-35(21-32)49-16-11-10-12-17-49)36-15-13-14-30(42(36)55-9)24-50-41(40(29(4)52)39(26-51)56-50)44(54)47-38-23-33-22-37(28(38)3)45(33,5)6/h13-15,19-21,27-29,33-34,37-41,43,46,51-53H,10-12,16-18,22-26H2,1-9H3,(H,47,54)/t28-,29-,33-,34-,37+,38-,39-,40+,41-,43?/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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 778.09 g/mol, XLogP of 5.57, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-hydroxymethyl]-5-piperidin-1-ylphenyl]-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 59725190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).