benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate

C81H111N3O45 — CID 175889545

About benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate

benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate (PubChem CID 175889545) has the molecular formula C81H111N3O45 and a molecular weight of 1846.75 g/mol. Its IUPAC name is benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
• PubChem CID: 175889545
• Molecular Formula: C81H111N3O45
• Molecular Weight: 1846.75 g/mol
• Exact Mass: 1845.65
• IUPAC Name: benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
• SMILES: CC(=O)OC[C@H]1O[C@H](OCCN(CCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)CN(CC(=O)N(CCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)CCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)CCCCC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C81H111N3O45/c1-41(85)109-37-58-66(114-45(5)89)70(118-49(9)93)74(122-53(13)97)78(126-58)105-30-26-82(27-31-106-79-75(123-54(14)98)71(119-50(10)94)67(115-46(6)90)59(127-79)38-110-42(2)86)63(102)34-84(62(101)24-20-21-25-65(104)113-36-57-22-18-17-19-23-57)35-64(103)83(28-32-107-80-76(124-55(15)99)72(120-51(11)95)68(116-47(7)91)60(128-80)39-111-43(3)87)29-33-108-81-77(125-56(16)100)73(121-52(12)96)69(117-48(8)92)61(129-81)40-112-44(4)88/h17-19,22-23,58-61,66-81H,20-21,24-40H2,1-16H3/t58-,59-,60-,61-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+/m1/s1
• InChIKey: LQJILGCNESAVGW-IMBPVJCJSA-N
• XLogP: -0.83
• TPSA: 581.87 Ų
• H-Bond Acceptors: 45
• Rotatable Bonds: 47
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1846.75
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

The IUPAC name of benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate (CID 175889545) is benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate.

What is the SMILES notation for benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

The canonical SMILES for benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate is CC(=O)OC[C@H]1O[C@H](OCCN(CCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)CN(CC(=O)N(CCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)CCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)CCCCC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

The InChIKey is LQJILGCNESAVGW-IMBPVJCJSA-N. The full InChI is InChI=1S/C81H111N3O45/c1-41(85)109-37-58-66(114-45(5)89)70(118-49(9)93)74(122-53(13)97)78(126-58)105-30-26-82(27-31-106-79-75(123-54(14)98)71(119-50(10)94)67(115-46(6)90)59(127-79)38-110-42(2)86)63(102)34-84(62(101)24-20-21-25-65(104)113-36-57-22-18-17-19-23-57)35-64(103)83(28-32-107-80-76(124-55(15)99)72(120-51(11)95)68(116-47(7)91)60(128-80)39-111-43(3)87)29-33-108-81-77(125-56(16)100)73(121-52(12)96)69(117-48(8)92)61(129-81)40-112-44(4)88/h17-19,22-23,58-61,66-81H,20-21,24-40H2,1-16H3/t58-,59-,60-,61-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+/m1/s1.

What are the key properties of benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?

benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate has a molecular weight of 1846.75 g/mol, XLogP of -0.83, 47 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate is sourced from PubChem (CID 175889545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).