(2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide

C54H90N8O20 — CID 89144688

IUPAC(2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide
SMILESCC(=O)NC1[C@H](OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCOC2OC(CO)C[C@H](O)[C@@H]2NC(C)=O)C(=O)NCCCCCC(=O)NCCOC2(OCCNC(=O)CCN3C(=O)C=CC3=O)CCCC2)OC(CO)C(O)[C@@H]1O
InChIInChI=1S/C54H90N8O20/c1-35(65)59-47-39(67)32-37(33-63)81-52(47)77-28-13-7-17-44(71)61-38(14-5-11-23-55-41(68)16-6-12-29-78-53-48(60-36(2)66)50(75)49(74)40(34-64)82-53)51(76)58-24-10-3-4-15-42(69)56-25-30-79-54(21-8-9-22-54)80-31-26-57-43(70)20-27-62-45(72)18-19-46(62)73/h18-19,37-40,47-50,52-53,63-64,67,74-75H,3-17,20-34H2,1-2H3,(H,55,68)(H,56,69)(H,57,70)(H,58,76)(H,59,65)(H,60,66)(H,61,71)/t37?,38-,39-,40?,47-,48?,49?,50+,52?,53+/m0/s1
InChIKeyJYLVBZUKEBFHHQ-SSZJZFOGSA-N
MW1171.35 g/mol
LogP-2.42
Rot. Bonds40

About (2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide

(2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide (PubChem CID 89144688) has the molecular formula C54H90N8O20 and a molecular weight of 1171.35 g/mol. Its IUPAC name is (2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide.

Molecular Properties

Compound Name(2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide
PubChem CID89144688
Molecular FormulaC54H90N8O20
Molecular Weight1171.35 g/mol
Exact Mass1170.63
IUPAC Name(2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide
SMILESCC(=O)NC1[C@H](OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCOC2OC(CO)C[C@H](O)[C@@H]2NC(C)=O)C(=O)NCCCCCC(=O)NCCOC2(OCCNC(=O)CCN3C(=O)C=CC3=O)CCCC2)OC(CO)C(O)[C@@H]1O
InChIInChI=1S/C54H90N8O20/c1-35(65)59-47-39(67)32-37(33-63)81-52(47)77-28-13-7-17-44(71)61-38(14-5-11-23-55-41(68)16-6-12-29-78-53-48(60-36(2)66)50(75)49(74)40(34-64)82-53)51(76)58-24-10-3-4-15-42(69)56-25-30-79-54(21-8-9-22-54)80-31-26-57-43(70)20-27-62-45(72)18-19-46(62)73/h18-19,37-40,47-50,52-53,63-64,67,74-75H,3-17,20-34H2,1-2H3,(H,55,68)(H,56,69)(H,57,70)(H,58,76)(H,59,65)(H,60,66)(H,61,71)/t37?,38-,39-,40?,47-,48?,49?,50+,52?,53+/m0/s1
InChIKeyJYLVBZUKEBFHHQ-SSZJZFOGSA-N
XLogP-2.42
TPSA397.61 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.35
LogP ≤ 5-2.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide with MolForge

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Related Compounds

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
2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide
CID 118054765
N'-[1-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-N-[[(2R,4S,5R)-4-hydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]methyl]dodecanediamide
CID 167292882
6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide
CID 155322235
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
(2S)-2-[5-[(3S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propan-2-yloxy]ethylamino]-6-oxohexyl]heptanamide
CID 90394590
12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide
CID 130398399
2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyhexanoylamino]-1-(tert-butylamino)-1-oxohexan-2-yl]-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide
CID 170532257
N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 165015536
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
(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-6-oxononyl]-4-oxooctanamide;(2R)-8-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[9-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-6-oxononyl]-4-oxooctanamide;sulfane
CID 162100311
[(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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide?
The IUPAC name of (2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide (CID 89144688) is (2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide.
What is the SMILES notation for (2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide?
The canonical SMILES for (2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide is CC(=O)NC1[C@H](OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCOC2OC(CO)C[C@H](O)[C@@H]2NC(C)=O)C(=O)NCCCCCC(=O)NCCOC2(OCCNC(=O)CCN3C(=O)C=CC3=O)CCCC2)OC(CO)C(O)[C@@H]1O.
What is the InChIKey of (2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide?
The InChIKey is JYLVBZUKEBFHHQ-SSZJZFOGSA-N. The full InChI is InChI=1S/C54H90N8O20/c1-35(65)59-47-39(67)32-37(33-63)81-52(47)77-28-13-7-17-44(71)61-38(14-5-11-23-55-41(68)16-6-12-29-78-53-48(60-36(2)66)50(75)49(74)40(34-64)82-53)51(76)58-24-10-3-4-15-42(69)56-25-30-79-54(21-8-9-22-54)80-31-26-57-43(70)20-27-62-45(72)18-19-46(62)73/h18-19,37-40,47-50,52-53,63-64,67,74-75H,3-17,20-34H2,1-2H3,(H,55,68)(H,56,69)(H,57,70)(H,58,76)(H,59,65)(H,60,66)(H,61,71)/t37?,38-,39-,40?,47-,48?,49?,50+,52?,53+/m0/s1.
What are the key properties of (2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide?
(2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide has a molecular weight of 1171.35 g/mol, XLogP of -2.42, 40 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[5-[(2R,4R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[5-[(3S,4S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[2-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]cyclopentyl]oxyethylamino]-6-oxohexyl]hexanamide is sourced from PubChem (CID 89144688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).