[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)hexyl]amino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate

C87H137N11O34 — CID 123368828

IUPAC[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)hexyl]amino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCCCCC(=O)NCCCNCC(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
InChIInChI=1S/C87H137N11O34/c1-53(99)95-75-81(127-62(10)108)78(124-59(7)105)67(50-120-56(4)102)130-84(75)117-43-24-14-19-33-70(111)89-38-27-36-88-46-66(32-22-23-37-94-87(116)123-49-65-30-17-13-18-31-65)98(47-73(114)92-41-28-39-90-71(112)34-20-15-25-44-118-85-76(96-54(2)100)82(128-63(11)109)79(125-60(8)106)68(131-85)51-121-57(5)103)48-74(115)93-42-29-40-91-72(113)35-21-16-26-45-119-86-77(97-55(3)101)83(129-64(12)110)80(126-61(9)107)69(132-86)52-122-58(6)104/h13,17-18,30-31,66-69,75-86,88H,14-16,19-29,32-52H2,1-12H3,(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)
InChIKeyIYMFXUOHGWAGGX-UHFFFAOYSA-N
MW1881.10 g/mol
LogP0.79
Rot. Bonds62

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)hexyl]amino]propylamino]-6-oxohexoxy]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)hexyl]amino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate (PubChem CID 123368828) 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)hexyl]amino]propylamino]-6-oxohexoxy]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)hexyl]amino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
PubChem CID123368828
Molecular FormulaC87H137N11O34
Molecular Weight1881.10 g/mol
Exact Mass1879.93
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)hexyl]amino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCCCCC(=O)NCCCNCC(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
InChIInChI=1S/C87H137N11O34/c1-53(99)95-75-81(127-62(10)108)78(124-59(7)105)67(50-120-56(4)102)130-84(75)117-43-24-14-19-33-70(111)89-38-27-36-88-46-66(32-22-23-37-94-87(116)123-49-65-30-17-13-18-31-65)98(47-73(114)92-41-28-39-90-71(112)34-20-15-25-44-118-85-76(96-54(2)100)82(128-63(11)109)79(125-60(8)106)68(131-85)51-121-57(5)103)48-74(115)93-42-29-40-91-72(113)35-21-16-26-45-119-86-77(97-55(3)101)83(129-64(12)110)80(126-61(9)107)69(132-86)52-122-58(6)104/h13,17-18,30-31,66-69,75-86,88H,14-16,19-29,32-52H2,1-12H3,(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)
InChIKeyIYMFXUOHGWAGGX-UHFFFAOYSA-N
XLogP0.79
TPSA578.48 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds62
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.10
LogP ≤ 50.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [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)hexyl]amino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[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
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158112559
benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate
CID 172518185
[5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
CID 123566557
1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate
CID 23245311
5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid
CID 159536325
[(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 148770625
benzyl (2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoate
CID 88542764
12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid
CID 137353193
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate
CID 172767237
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]ethoxy]oxan-2-yl]methyl acetate
CID 101243814

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)hexyl]amino]propylamino]-6-oxohexoxy]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)hexyl]amino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate (CID 123368828) 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)hexyl]amino]propylamino]-6-oxohexoxy]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)hexyl]amino]propylamino]-6-oxohexoxy]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)hexyl]amino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCCCCC(=O)NCCCNCC(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)hexyl]amino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate?
The InChIKey is IYMFXUOHGWAGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H137N11O34/c1-53(99)95-75-81(127-62(10)108)78(124-59(7)105)67(50-120-56(4)102)130-84(75)117-43-24-14-19-33-70(111)89-38-27-36-88-46-66(32-22-23-37-94-87(116)123-49-65-30-17-13-18-31-65)98(47-73(114)92-41-28-39-90-71(112)34-20-15-25-44-118-85-76(96-54(2)100)82(128-63(11)109)79(125-60(8)106)68(131-85)51-121-57(5)103)48-74(115)93-42-29-40-91-72(113)35-21-16-26-45-119-86-77(97-55(3)101)83(129-64(12)110)80(126-61(9)107)69(132-86)52-122-58(6)104/h13,17-18,30-31,66-69,75-86,88H,14-16,19-29,32-52H2,1-12H3,(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)hexyl]amino]propylamino]-6-oxohexoxy]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)hexyl]amino]propylamino]-6-oxohexoxy]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)hexyl]amino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 123368828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).