N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane

C81H147N11O31 — CID 164956805

About N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane

N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane (PubChem CID 164956805) has the molecular formula C81H147N11O31 and a molecular weight of 1771.11 g/mol. Its IUPAC name is N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane
• PubChem CID: 164956805
• Molecular Formula: C81H147N11O31
• Molecular Weight: 1771.11 g/mol
• Exact Mass: 1770.03
• IUPAC Name: N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane
• SMILES: CC.COC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C79H141N11O31.C2H6/c1-51(94)86-67-73(109)70(106)56(44-91)119-76(67)116-36-16-13-22-59(98)80-30-19-33-83-62(101)27-39-113-48-79(89-65(104)25-11-9-7-5-6-8-10-12-26-66(105)90-43-55(97)42-54(90)47-112-4,49-114-40-28-63(102)84-34-20-31-81-60(99)23-14-17-37-117-77-68(87-52(2)95)74(110)71(107)57(45-92)120-77)50-115-41-29-64(103)85-35-21-32-82-61(100)24-15-18-38-118-78-69(88-53(3)96)75(111)72(108)58(46-93)121-78;1-2/h54-58,67-78,91-93,97,106-111H,5-50H2,1-4H3,(H,80,98)(H,81,99)(H,82,100)(H,83,101)(H,84,102)(H,85,103)(H,86,94)(H,87,95)(H,88,96)(H,89,104);1-2H3/t54-,55+,56?,57?,58?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?;/m0./s1
• InChIKey: BGZJVRCBWCGTPR-SXHAUIEWSA-N
• XLogP: -4.14
• TPSA: 605.91 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 65
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.11
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane?

The IUPAC name of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane (CID 164956805) is N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane.

What is the SMILES notation for N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane?

The canonical SMILES for N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane is CC.COC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane?

The InChIKey is BGZJVRCBWCGTPR-SXHAUIEWSA-N. The full InChI is InChI=1S/C79H141N11O31.C2H6/c1-51(94)86-67-73(109)70(106)56(44-91)119-76(67)116-36-16-13-22-59(98)80-30-19-33-83-62(101)27-39-113-48-79(89-65(104)25-11-9-7-5-6-8-10-12-26-66(105)90-43-55(97)42-54(90)47-112-4,49-114-40-28-63(102)84-34-20-31-81-60(99)23-14-17-37-117-77-68(87-52(2)95)74(110)71(107)57(45-92)120-77)50-115-41-29-64(103)85-35-21-32-82-61(100)24-15-18-38-118-78-69(88-53(3)96)75(111)72(108)58(46-93)121-78;1-2/h54-58,67-78,91-93,97,106-111H,5-50H2,1-4H3,(H,80,98)(H,81,99)(H,82,100)(H,83,101)(H,84,102)(H,85,103)(H,86,94)(H,87,95)(H,88,96)(H,89,104);1-2H3/t54-,55+,56?,57?,58?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?;/m0./s1.

What are the key properties of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane?

N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane has a molecular weight of 1771.11 g/mol, XLogP of -4.14, 65 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxododecanamide;ethane is sourced from PubChem (CID 164956805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).