[(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid

C80H143N11O32P- — CID 167610015

About [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid

[(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid (PubChem CID 167610015) has the molecular formula C80H143N11O32P- and a molecular weight of 1802.04 g/mol. Its IUPAC name is [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid.

Molecular Properties

• Compound Name: [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid
• PubChem CID: 167610015
• Molecular Formula: C80H143N11O32P-
• Molecular Weight: 1802.04 g/mol
• Exact Mass: 1800.96
• IUPAC Name: [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid
• SMILES: [CH2-]P(=O)(O)OC[C@@H]1C[C@@H](C)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/C80H143N11O32P/c1-52-43-56(48-120-124(5,112)113)91(44-52)67(105)27-13-11-9-7-6-8-10-12-26-66(104)90-80(49-114-40-28-63(101)84-34-20-31-81-60(98)23-14-17-37-117-77-68(87-53(2)95)74(109)71(106)57(45-92)121-77,50-115-41-29-64(102)85-35-21-32-82-61(99)24-15-18-38-118-78-69(88-54(3)96)75(110)72(107)58(46-93)122-78)51-116-42-30-65(103)86-36-22-33-83-62(100)25-16-19-39-119-79-70(89-55(4)97)76(111)73(108)59(47-94)123-79/h52,56-59,68-79,92-94,106-111H,5-51H2,1-4H3,(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,95)(H,88,96)(H,89,97)(H,90,104)(H,112,113)/q-1/t52-,56+,57?,58?,59?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?/m1/s1
• InChIKey: KXIXKQWZGYNDQF-IRJUDRFQSA-N
• XLogP: -3.55
• TPSA: 622.98 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 66
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1802.04
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid?

The IUPAC name of [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid (CID 167610015) is [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid.

What is the SMILES notation for [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid?

The canonical SMILES for [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid is [CH2-]P(=O)(O)OC[C@@H]1C[C@@H](C)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 [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid?

The InChIKey is KXIXKQWZGYNDQF-IRJUDRFQSA-N. The full InChI is InChI=1S/C80H143N11O32P/c1-52-43-56(48-120-124(5,112)113)91(44-52)67(105)27-13-11-9-7-6-8-10-12-26-66(104)90-80(49-114-40-28-63(101)84-34-20-31-81-60(98)23-14-17-37-117-77-68(87-53(2)95)74(109)71(106)57(45-92)121-77,50-115-41-29-64(102)85-35-21-32-82-61(99)24-15-18-38-118-78-69(88-54(3)96)75(110)72(107)58(46-93)122-78)51-116-42-30-65(103)86-36-22-33-83-62(100)25-16-19-39-119-79-70(89-55(4)97)76(111)73(108)59(47-94)123-79/h52,56-59,68-79,92-94,106-111H,5-51H2,1-4H3,(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,95)(H,88,96)(H,89,97)(H,90,104)(H,112,113)/q-1/t52-,56+,57?,58?,59?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?/m1/s1.

What are the key properties of [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid?

[(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid has a molecular weight of 1802.04 g/mol, XLogP of -3.55, 66 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[12-[[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]amino]-12-oxododecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid is sourced from PubChem (CID 167610015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).