3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide

C59H90N8O34 — CID 140965662

IUPAC3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCOc1cc(C(=O)NC(CCC(=O)NCCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(=O)NCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc(C(=O)NC(CCC(=O)NCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(=O)NCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c1
InChIInChI=1S/C59H90N8O34/c68-19-31-40(77)44(81)48(85)56(98-31)94-15-12-61-36(73)7-5-29(54(91)63-24-96-58-50(87)46(83)42(79)33(21-70)100-58)65-52(89)26-16-27(18-28(17-26)93-14-11-60-35(72)4-2-1-3-13-67-38(75)9-10-39(67)76)53(90)66-30(55(92)64-25-97-59-51(88)47(84)43(80)34(22-71)101-59)6-8-37(74)62-23-95-57-49(86)45(82)41(78)32(20-69)99-57/h9-10,16-18,29-34,40-51,56-59,68-71,77-88H,1-8,11-15,19-25H2,(H,60,72)(H,61,73)(H,62,74)(H,63,91)(H,64,92)(H,65,89)(H,66,90)/t29?,30?,31?,32?,33?,34?,40-,41-,42-,43-,44+,45+,46+,47+,48?,49?,50?,51?,56-,57-,58-,59-/m1/s1
InChIKeyZCFGLXOGYJZUBH-BBCLLXOESA-N
MW1455.39 g/mol
LogP-12.97
Rot. Bonds39

About 3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide

3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 140965662) has the molecular formula C59H90N8O34 and a molecular weight of 1455.39 g/mol. Its IUPAC name is 3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide
PubChem CID140965662
Molecular FormulaC59H90N8O34
Molecular Weight1455.39 g/mol
Exact Mass1454.56
IUPAC Name3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCOc1cc(C(=O)NC(CCC(=O)NCCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(=O)NCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc(C(=O)NC(CCC(=O)NCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(=O)NCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c1
InChIInChI=1S/C59H90N8O34/c68-19-31-40(77)44(81)48(85)56(98-31)94-15-12-61-36(73)7-5-29(54(91)63-24-96-58-50(87)46(83)42(79)33(21-70)100-58)65-52(89)26-16-27(18-28(17-26)93-14-11-60-35(72)4-2-1-3-13-67-38(75)9-10-39(67)76)53(90)66-30(55(92)64-25-97-59-51(88)47(84)43(80)34(22-71)101-59)6-8-37(74)62-23-95-57-49(86)45(82)41(78)32(20-69)99-57/h9-10,16-18,29-34,40-51,56-59,68-71,77-88H,1-8,11-15,19-25H2,(H,60,72)(H,61,73)(H,62,74)(H,63,91)(H,64,92)(H,65,89)(H,66,90)/t29?,30?,31?,32?,33?,34?,40-,41-,42-,43-,44+,45+,46+,47+,48?,49?,50?,51?,56-,57-,58-,59-/m1/s1
InChIKeyZCFGLXOGYJZUBH-BBCLLXOESA-N
XLogP-12.97
TPSA647.83 Ų
H-Bond Donors23
H-Bond Acceptors34
Rotatable Bonds39
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.39
LogP ≤ 5-12.97
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1034

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 3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

(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
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
1-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]pyrrole-2,5-dione
CID 23397604
benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate
CID 155369265
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
[5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 167032808
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 176727055
benzyl N-[2-[3,5-bis[[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethyl]carbamate;1-N,3-N-bis[1,5-bis[6-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxyhexylamino]-1,5-dioxopentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]ethoxy]benzene-1,3-dicarboxamide;5-[2-(phenylmethoxycarbonylamino)ethoxy]benzene-1,3-dicarboxylic acid
CID 162136389
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
CID 102511617
(2S)-2-[[(2S)-2,6-bis[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]-6-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoic acid
CID 10748630
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate
CID 164830231

Frequently Asked Questions

What is the IUPAC name of 3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide (CID 140965662) is 3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide is O=C(CCCCCN1C(=O)C=CC1=O)NCCOc1cc(C(=O)NC(CCC(=O)NCCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(=O)NCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc(C(=O)NC(CCC(=O)NCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C(=O)NCO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c1.
What is the InChIKey of 3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is ZCFGLXOGYJZUBH-BBCLLXOESA-N. The full InChI is InChI=1S/C59H90N8O34/c68-19-31-40(77)44(81)48(85)56(98-31)94-15-12-61-36(73)7-5-29(54(91)63-24-96-58-50(87)46(83)42(79)33(21-70)100-58)65-52(89)26-16-27(18-28(17-26)93-14-11-60-35(72)4-2-1-3-13-67-38(75)9-10-39(67)76)53(90)66-30(55(92)64-25-97-59-51(88)47(84)43(80)34(22-71)101-59)6-8-37(74)62-23-95-57-49(86)45(82)41(78)32(20-69)99-57/h9-10,16-18,29-34,40-51,56-59,68-71,77-88H,1-8,11-15,19-25H2,(H,60,72)(H,61,73)(H,62,74)(H,63,91)(H,64,92)(H,65,89)(H,66,90)/t29?,30?,31?,32?,33?,34?,40-,41-,42-,43-,44+,45+,46+,47+,48?,49?,50?,51?,56-,57-,58-,59-/m1/s1.
What are the key properties of 3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide?
3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 1455.39 g/mol, XLogP of -12.97, 39 rotatable bonds, 23 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1,5-dioxo-1,5-bis[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]-5-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-1-N-[1,5-dioxo-5-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-1-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylamino]pentan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 140965662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).