[(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate

C87H159N11O30 — CID 118232184

About [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate

[(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate (PubChem CID 118232184) has the molecular formula C87H159N11O30 and a molecular weight of 1839.28 g/mol. Its IUPAC name is [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate
• PubChem CID: 118232184
• Molecular Formula: C87H159N11O30
• Molecular Weight: 1839.28 g/mol
• Exact Mass: 1838.13
• IUPAC Name: [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate
• SMILES: COCC1OC(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC)C(OC)C(OC)C2N)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC)C(OC)C(OC)C2N)NC(=O)CCCCCCCCCCC(=O)N2C[C@H](OC(=O)CCC(C)=O)C[C@H]2COC)C(N)C(OC)C1OC
• InChI: InChI=1S/C87H159N11O30/c1-60(99)34-35-74(108)125-62-51-61(53-109-2)98(52-62)73(107)33-19-17-15-13-12-14-16-18-32-72(106)97-87(57-119-48-36-69(103)94-42-26-39-91-66(100)29-20-23-45-122-84-75(88)81(116-9)78(113-6)63(126-84)54-110-3,58-120-49-37-70(104)95-43-27-40-92-67(101)30-21-24-46-123-85-76(89)82(117-10)79(114-7)64(127-85)55-111-4)59-121-50-38-71(105)96-44-28-41-93-68(102)31-22-25-47-124-86-77(90)83(118-11)80(115-8)65(128-86)56-112-5/h61-65,75-86H,12-59,88-90H2,1-11H3,(H,91,100)(H,92,101)(H,93,102)(H,94,103)(H,95,104)(H,96,105)(H,97,106)/t61-,62+,63?,64?,65?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?/m0/s1
• InChIKey: ZKYIBTJGZNEQOZ-DPRHASMHSA-N
• XLogP: 1.10
• TPSA: 520.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 75
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.28
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate?

The IUPAC name of [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate (CID 118232184) is [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate?

The canonical SMILES for [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate is COCC1OC(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC)C(OC)C(OC)C2N)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC)C(OC)C(OC)C2N)NC(=O)CCCCCCCCCCC(=O)N2C[C@H](OC(=O)CCC(C)=O)C[C@H]2COC)C(N)C(OC)C1OC.

What is the InChIKey of [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate?

The InChIKey is ZKYIBTJGZNEQOZ-DPRHASMHSA-N. The full InChI is InChI=1S/C87H159N11O30/c1-60(99)34-35-74(108)125-62-51-61(53-109-2)98(52-62)73(107)33-19-17-15-13-12-14-16-18-32-72(106)97-87(57-119-48-36-69(103)94-42-26-39-91-66(100)29-20-23-45-122-84-75(88)81(116-9)78(113-6)63(126-84)54-110-3,58-120-49-37-70(104)95-43-27-40-92-67(101)30-21-24-46-123-85-76(89)82(117-10)79(114-7)64(127-85)55-111-4)59-121-50-38-71(105)96-44-28-41-93-68(102)31-22-25-47-124-86-77(90)83(118-11)80(115-8)65(128-86)56-112-5/h61-65,75-86H,12-59,88-90H2,1-11H3,(H,91,100)(H,92,101)(H,93,102)(H,94,103)(H,95,104)(H,96,105)(H,97,106)/t61-,62+,63?,64?,65?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?/m0/s1.

What are the key properties of [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate?

[(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate has a molecular weight of 1839.28 g/mol, XLogP of 1.10, 75 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate is sourced from PubChem (CID 118232184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).