methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate

C62H91N5O22 — CID 129176129

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate (PubChem CID 129176129) has the molecular formula C62H91N5O22 and a molecular weight of 1258.42 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 129176129
• Molecular Formula: C62H91N5O22
• Molecular Weight: 1258.42 g/mol
• Exact Mass: 1257.62
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate
• SMILES: CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C(=O)NCCOCCOCCONC(=O)OC(C)(C)C)c1)C(C)(C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C62H91N5O22/c1-19-81-55(74)37(4)33-44(36(2)3)66(16)54(73)50(60(8,9)10)64-53(72)51(62(14,15)42-23-21-20-22-24-42)67(17)59(77)82-35-41-25-26-45(43(34-41)52(71)63-27-28-79-29-30-80-31-32-83-65-58(76)89-61(11,12)13)87-57-49(86-40(7)70)47(85-39(6)69)46(84-38(5)68)48(88-57)56(75)78-18/h20-26,33-34,36,44,46-51,57H,19,27-32,35H2,1-18H3,(H,63,71)(H,64,72)(H,65,76)/b37-33+/t44-,46+,47+,48+,49-,50-,51-,57-/m1/s1
• InChIKey: MSLXPZUOUIIEEW-YXNDSJIJSA-N
• XLogP: 5.42
• TPSA: 324.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.42
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate (CID 129176129) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C(=O)NCCOCCOCCONC(=O)OC(C)(C)C)c1)C(C)(C)c1ccccc1)C(C)(C)C.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate?

The InChIKey is MSLXPZUOUIIEEW-YXNDSJIJSA-N. The full InChI is InChI=1S/C62H91N5O22/c1-19-81-55(74)37(4)33-44(36(2)3)66(16)54(73)50(60(8,9)10)64-53(72)51(62(14,15)42-23-21-20-22-24-42)67(17)59(77)82-35-41-25-26-45(43(34-41)52(71)63-27-28-79-29-30-80-31-32-83-65-58(76)89-61(11,12)13)87-57-49(86-40(7)70)47(85-39(6)69)46(84-38(5)68)48(88-57)56(75)78-18/h20-26,33-34,36,44,46-51,57H,19,27-32,35H2,1-18H3,(H,63,71)(H,64,72)(H,65,76)/b37-33+/t44-,46+,47+,48+,49-,50-,51-,57-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate has a molecular weight of 1258.42 g/mol, XLogP of 5.42, 30 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[[(2S)-1-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 129176129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).