benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate

C86H138N10O26 — CID 159454016

About benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate

benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate (PubChem CID 159454016) has the molecular formula C86H138N10O26 and a molecular weight of 1728.09 g/mol. Its IUPAC name is benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate.

Molecular Properties

• Compound Name: benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate
• PubChem CID: 159454016
• Molecular Formula: C86H138N10O26
• Molecular Weight: 1728.09 g/mol
• Exact Mass: 1726.98
• IUPAC Name: benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate
• SMILES: CCC1OC(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(=O)COc2cc(OCC(=O)N(CC(=O)NCCOCCOC3OC(CC)C(C)C(C)C3NC(C)=O)CC(=O)NCCOCCOC3OC(CC)C(C)C(C)C3NC(C)=O)cc(C(=O)OCc3ccccc3)c2)C(NC(C)=O)C(C)C1C
• InChI: InChI=1S/C86H138N10O26/c1-17-68-52(5)56(9)78(91-60(13)97)83(119-68)112-38-34-108-30-26-87-72(101)45-95(46-73(102)88-27-31-109-35-39-113-84-79(92-61(14)98)57(10)53(6)69(18-2)120-84)76(105)50-116-66-42-65(82(107)118-49-64-24-22-21-23-25-64)43-67(44-66)117-51-77(106)96(47-74(103)89-28-32-110-36-40-114-85-80(93-62(15)99)58(11)54(7)70(19-3)121-85)48-75(104)90-29-33-111-37-41-115-86-81(94-63(16)100)59(12)55(8)71(20-4)122-86/h21-25,42-44,52-59,68-71,78-81,83-86H,17-20,26-41,45-51H2,1-16H3,(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,97)(H,92,98)(H,93,99)(H,94,100)
• InChIKey: KZZCIXMABZIJCR-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 428.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.09
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate?

The IUPAC name of benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate (CID 159454016) is benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate.

What is the SMILES notation for benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate?

The canonical SMILES for benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate is CCC1OC(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(CC)C(C)C(C)C2NC(C)=O)C(=O)COc2cc(OCC(=O)N(CC(=O)NCCOCCOC3OC(CC)C(C)C(C)C3NC(C)=O)CC(=O)NCCOCCOC3OC(CC)C(C)C(C)C3NC(C)=O)cc(C(=O)OCc3ccccc3)c2)C(NC(C)=O)C(C)C1C.

What is the InChIKey of benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate?

The InChIKey is KZZCIXMABZIJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H138N10O26/c1-17-68-52(5)56(9)78(91-60(13)97)83(119-68)112-38-34-108-30-26-87-72(101)45-95(46-73(102)88-27-31-109-35-39-113-84-79(92-61(14)98)57(10)53(6)69(18-2)120-84)76(105)50-116-66-42-65(82(107)118-49-64-24-22-21-23-25-64)43-67(44-66)117-51-77(106)96(47-74(103)89-28-32-110-36-40-114-85-80(93-62(15)99)58(11)54(7)70(19-3)121-85)48-75(104)90-29-33-111-37-41-115-86-81(94-63(16)100)59(12)55(8)71(20-4)122-86/h21-25,42-44,52-59,68-71,78-81,83-86H,17-20,26-41,45-51H2,1-16H3,(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,97)(H,92,98)(H,93,99)(H,94,100).

What are the key properties of benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate?

benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate has a molecular weight of 1728.09 g/mol, XLogP of 3.70, 53 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3,5-bis[2-[bis[2-[2-[2-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 159454016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).