ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate

C40H59N5O8 — CID 58420277

About ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate

ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate (PubChem CID 58420277) has the molecular formula C40H59N5O8 and a molecular weight of 737.94 g/mol. Its IUPAC name is ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate
• PubChem CID: 58420277
• Molecular Formula: C40H59N5O8
• Molecular Weight: 737.94 g/mol
• Exact Mass: 737.44
• IUPAC Name: ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate
• SMILES: CCOC(=O)CNCCNC(=O)c1cc(-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)cc(N(C)C)c1
• InChI: InChI=1S/C40H59N5O8/c1-9-52-34(48)20-41-13-14-42-38(49)27-15-26(16-29(17-27)44(6)7)30-12-10-11-25(37(30)51-8)21-45-36(35(24(3)47)33(22-46)53-45)39(50)43-32-19-28-18-31(23(32)2)40(28,4)5/h10-12,15-17,23-24,28,31-33,35-36,41,46-47H,9,13-14,18-22H2,1-8H3,(H,42,49)(H,43,50)/t23-,24-,28+,31-,32-,33-,35+,36-/m0/s1
• InChIKey: JGNKWBUGBZZYLV-JRBPPVOASA-N
• XLogP: 2.97
• TPSA: 161.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.94
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate?

The IUPAC name of ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate (CID 58420277) is ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate.

What is the SMILES notation for ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate?

The canonical SMILES for ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate is CCOC(=O)CNCCNC(=O)c1cc(-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)cc(N(C)C)c1.

What is the InChIKey of ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate?

The InChIKey is JGNKWBUGBZZYLV-JRBPPVOASA-N. The full InChI is InChI=1S/C40H59N5O8/c1-9-52-34(48)20-41-13-14-42-38(49)27-15-26(16-29(17-27)44(6)7)30-12-10-11-25(37(30)51-8)21-45-36(35(24(3)47)33(22-46)53-45)39(50)43-32-19-28-18-31(23(32)2)40(28,4)5/h10-12,15-17,23-24,28,31-33,35-36,41,46-47H,9,13-14,18-22H2,1-8H3,(H,42,49)(H,43,50)/t23-,24-,28+,31-,32-,33-,35+,36-/m0/s1.

What are the key properties of ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate?

ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate has a molecular weight of 737.94 g/mol, XLogP of 2.97, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]ethylamino]acetate is sourced from PubChem (CID 58420277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).