[5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate

C87H137N11O34 — CID 155456095

About [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate (PubChem CID 155456095) has the molecular formula C87H137N11O34 and a molecular weight of 1881.10 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate
• PubChem CID: 155456095
• Molecular Formula: C87H137N11O34
• Molecular Weight: 1881.10 g/mol
• Exact Mass: 1879.93
• IUPAC Name: [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCCCCCNCCCNC(=O)C(CCCCNC(=O)OCc2ccccc2)N(CC(=O)NCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC(=O)NCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C87H137N11O34/c1-53(99)95-74-80(127-62(10)108)77(124-59(7)105)67(50-120-56(4)102)130-84(74)117-44-25-14-13-23-36-88-37-28-43-93-83(115)66(33-22-24-38-94-87(116)123-49-65-31-18-15-19-32-65)98(47-72(113)91-41-29-39-89-70(111)34-20-16-26-45-118-85-75(96-54(2)100)81(128-63(11)109)78(125-60(8)106)68(131-85)51-121-57(5)103)48-73(114)92-42-30-40-90-71(112)35-21-17-27-46-119-86-76(97-55(3)101)82(129-64(12)110)79(126-61(9)107)69(132-86)52-122-58(6)104/h15,18-19,31-32,66-69,74-82,84-86,88H,13-14,16-17,20-30,33-52H2,1-12H3,(H,89,111)(H,90,112)(H,91,113)(H,92,114)(H,93,115)(H,94,116)(H,95,99)(H,96,100)(H,97,101)
• InChIKey: NJELKZSYKMVDGP-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 578.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 62
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.10
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

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 [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate (CID 155456095) is [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCCCCCNCCCNC(=O)C(CCCCNC(=O)OCc2ccccc2)N(CC(=O)NCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CC(=O)NCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate?

The InChIKey is NJELKZSYKMVDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H137N11O34/c1-53(99)95-74-80(127-62(10)108)77(124-59(7)105)67(50-120-56(4)102)130-84(74)117-44-25-14-13-23-36-88-37-28-43-93-83(115)66(33-22-24-38-94-87(116)123-49-65-31-18-15-19-32-65)98(47-72(113)91-41-29-39-89-70(111)34-20-16-26-45-118-85-75(96-54(2)100)81(128-63(11)109)78(125-60(8)106)68(131-85)51-121-57(5)103)48-73(114)92-42-30-40-90-71(112)35-21-17-27-46-119-86-76(97-55(3)101)82(129-64(12)110)79(126-61(9)107)69(132-86)52-122-58(6)104/h15,18-19,31-32,66-69,74-82,84-86,88H,13-14,16-17,20-30,33-52H2,1-12H3,(H,89,111)(H,90,112)(H,91,113)(H,92,114)(H,93,115)(H,94,116)(H,95,99)(H,96,100)(H,97,101).

What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate?

[5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate has a molecular weight of 1881.10 g/mol, XLogP of 0.79, 62 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155456095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).