4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid

C93H159N12O39PS — CID 140965681

IUPAC4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
SMILESCOP(=O)(O)OCCCCCCSC(CC(=O)O)C(=O)NCCCCCC(=O)NCCOc1cc(C(=O)NC(CCC(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NC(CCC(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1
InChIInChI=1S/C93H159N12O39PS/c1-55(110)100-73-81(123)77(119)64(51-106)141-90(73)136-40-23-10-6-18-34-94-70(115)32-30-62(87(129)97-36-20-8-12-25-42-138-92-75(102-57(3)112)83(125)79(121)66(53-108)143-92)104-85(127)59-47-60(49-61(48-59)135-45-39-96-69(114)29-17-16-22-38-99-89(131)68(50-72(117)118)146-46-28-15-14-27-44-140-145(132,133)134-5)86(128)105-63(88(130)98-37-21-9-13-26-43-139-93-76(103-58(4)113)84(126)80(122)67(54-109)144-93)31-33-71(116)95-35-19-7-11-24-41-137-91-74(101-56(2)111)82(124)78(120)65(52-107)142-91/h47-49,62-68,73-84,90-93,106-109,119-126H,6-46,50-54H2,1-5H3,(H,94,115)(H,95,116)(H,96,114)(H,97,129)(H,98,130)(H,99,131)(H,100,110)(H,101,111)(H,102,112)(H,103,113)(H,104,127)(H,105,128)(H,117,118)(H,132,133)
InChIKeyGGYROYMEEYRDEL-UHFFFAOYSA-N
MW2132.38 g/mol
LogP-3.94
Rot. Bonds75

About 4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid

4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid (PubChem CID 140965681) has the molecular formula C93H159N12O39PS and a molecular weight of 2132.38 g/mol. Its IUPAC name is 4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
PubChem CID140965681
Molecular FormulaC93H159N12O39PS
Molecular Weight2132.38 g/mol
Exact Mass2131.03
IUPAC Name4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
SMILESCOP(=O)(O)OCCCCCCSC(CC(=O)O)C(=O)NCCCCCC(=O)NCCOc1cc(C(=O)NC(CCC(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NC(CCC(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1
InChIInChI=1S/C93H159N12O39PS/c1-55(110)100-73-81(123)77(119)64(51-106)141-90(73)136-40-23-10-6-18-34-94-70(115)32-30-62(87(129)97-36-20-8-12-25-42-138-92-75(102-57(3)112)83(125)79(121)66(53-108)143-92)104-85(127)59-47-60(49-61(48-59)135-45-39-96-69(114)29-17-16-22-38-99-89(131)68(50-72(117)118)146-46-28-15-14-27-44-140-145(132,133)134-5)86(128)105-63(88(130)98-37-21-9-13-26-43-139-93-76(103-58(4)113)84(126)80(122)67(54-109)144-93)31-33-71(116)95-35-19-7-11-24-41-137-91-74(101-56(2)111)82(124)78(120)65(52-107)142-91/h47-49,62-68,73-84,90-93,106-109,119-126H,6-46,50-54H2,1-5H3,(H,94,115)(H,95,116)(H,96,114)(H,97,129)(H,98,130)(H,99,131)(H,100,110)(H,101,111)(H,102,112)(H,103,113)(H,104,127)(H,105,128)(H,117,118)(H,132,133)
InChIKeyGGYROYMEEYRDEL-UHFFFAOYSA-N
XLogP-3.94
TPSA768.09 Ų
H-Bond Donors26
H-Bond Acceptors38
Rotatable Bonds75
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002132.38
LogP ≤ 5-3.94
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
CID 140965770
7-[1-[[3-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate
CID 140965734
3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate
CID 140965725
4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
CID 158853229
6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate
CID 122548711
[(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate
CID 139570296
5-[3-[2-[2-[2-[2-[[(2S)-6-[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl methyl hydrogen phosphate;ethane
CID 162189572
[4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate
CID 140965771
2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165380217
[2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate
CID 149442778
2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 137410424
benzyl 7-[[5-[[1-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]heptanoate
CID 174062929

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?
The IUPAC name of 4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid (CID 140965681) is 4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid is COP(=O)(O)OCCCCCCSC(CC(=O)O)C(=O)NCCCCCC(=O)NCCOc1cc(C(=O)NC(CCC(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NC(CCC(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1.
What is the InChIKey of 4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?
The InChIKey is GGYROYMEEYRDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H159N12O39PS/c1-55(110)100-73-81(123)77(119)64(51-106)141-90(73)136-40-23-10-6-18-34-94-70(115)32-30-62(87(129)97-36-20-8-12-25-42-138-92-75(102-57(3)112)83(125)79(121)66(53-108)143-92)104-85(127)59-47-60(49-61(48-59)135-45-39-96-69(114)29-17-16-22-38-99-89(131)68(50-72(117)118)146-46-28-15-14-27-44-140-145(132,133)134-5)86(128)105-63(88(130)98-37-21-9-13-26-43-139-93-76(103-58(4)113)84(126)80(122)67(54-109)144-93)31-33-71(116)95-35-19-7-11-24-41-137-91-74(101-56(2)111)82(124)78(120)65(52-107)142-91/h47-49,62-68,73-84,90-93,106-109,119-126H,6-46,50-54H2,1-5H3,(H,94,115)(H,95,116)(H,96,114)(H,97,129)(H,98,130)(H,99,131)(H,100,110)(H,101,111)(H,102,112)(H,103,113)(H,104,127)(H,105,128)(H,117,118)(H,132,133).
What are the key properties of 4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?
4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid has a molecular weight of 2132.38 g/mol, XLogP of -3.94, 75 rotatable bonds, 26 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid is sourced from PubChem (CID 140965681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).