2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide

C58H106N6O22 — CID 165000939

IUPAC2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
SMILESCOCCCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C58H106N6O22/c1-36-48(72)51(75)41(33-65)84-56(36)81-30-15-9-22-45(69)59-25-13-7-19-39(54(78)62-27-12-5-6-21-44(68)61-28-18-29-80-4)64-55(79)40(63-47(71)24-11-17-32-83-58-38(3)50(74)53(77)43(35-67)86-58)20-8-14-26-60-46(70)23-10-16-31-82-57-37(2)49(73)52(76)42(34-66)85-57/h36-43,48-53,56-58,65-67,72-77H,5-35H2,1-4H3,(H,59,69)(H,60,70)(H,61,68)(H,62,78)(H,63,71)(H,64,79)/t36?,37?,38?,39?,40?,41?,42?,43?,48-,49-,50-,51+,52+,53+,56-,57-,58-/m1/s1
InChIKeyZCROLSBOHRQCFO-JRVNLDDRSA-N
MW1239.51 g/mol
LogP-1.86
Rot. Bonds45

About 2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide

2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide (PubChem CID 165000939) has the molecular formula C58H106N6O22 and a molecular weight of 1239.51 g/mol. Its IUPAC name is 2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

Compound Name2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
PubChem CID165000939
Molecular FormulaC58H106N6O22
Molecular Weight1239.51 g/mol
Exact Mass1238.74
IUPAC Name2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
SMILESCOCCCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C58H106N6O22/c1-36-48(72)51(75)41(33-65)84-56(36)81-30-15-9-22-45(69)59-25-13-7-19-39(54(78)62-27-12-5-6-21-44(68)61-28-18-29-80-4)64-55(79)40(63-47(71)24-11-17-32-83-58-38(3)50(74)53(77)43(35-67)86-58)20-8-14-26-60-46(70)23-10-16-31-82-57-37(2)49(73)52(76)42(34-66)85-57/h36-43,48-53,56-58,65-67,72-77H,5-35H2,1-4H3,(H,59,69)(H,60,70)(H,61,68)(H,62,78)(H,63,71)(H,64,79)/t36?,37?,38?,39?,40?,41?,42?,43?,48-,49-,50-,51+,52+,53+,56-,57-,58-/m1/s1
InChIKeyZCROLSBOHRQCFO-JRVNLDDRSA-N
XLogP-1.86
TPSA421.28 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.51
LogP ≤ 5-1.86
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide with MolForge

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Related Compounds

(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide
CID 157057143
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
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide
CID 158665105
[6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate
CID 159717673
(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
6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane
CID 158590063
N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide
CID 165008260
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
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
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
N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;tris(N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide)
CID 161194150

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?
The IUPAC name of 2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide (CID 165000939) is 2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide.
What is the SMILES notation for 2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?
The canonical SMILES for 2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide is COCCCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.
What is the InChIKey of 2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?
The InChIKey is ZCROLSBOHRQCFO-JRVNLDDRSA-N. The full InChI is InChI=1S/C58H106N6O22/c1-36-48(72)51(75)41(33-65)84-56(36)81-30-15-9-22-45(69)59-25-13-7-19-39(54(78)62-27-12-5-6-21-44(68)61-28-18-29-80-4)64-55(79)40(63-47(71)24-11-17-32-83-58-38(3)50(74)53(77)43(35-67)86-58)20-8-14-26-60-46(70)23-10-16-31-82-57-37(2)49(73)52(76)42(34-66)85-57/h36-43,48-53,56-58,65-67,72-77H,5-35H2,1-4H3,(H,59,69)(H,60,70)(H,61,68)(H,62,78)(H,63,71)(H,64,79)/t36?,37?,38?,39?,40?,41?,42?,43?,48-,49-,50-,51+,52+,53+,56-,57-,58-/m1/s1.
What are the key properties of 2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide?
2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 1239.51 g/mol, XLogP of -1.86, 45 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 165000939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).