N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide

C30H54N2O15 — CID 163707808

IUPACN-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
SMILESCOC(C)[C@@H](C/C=C/CNC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C30H54N2O15/c1-17(43-2)18(32-22(36)11-5-8-14-45-30-28(42)26(40)24(38)20(16-34)47-30)9-3-6-12-31-21(35)10-4-7-13-44-29-27(41)25(39)23(37)19(15-33)46-29/h3,6,17-20,23-30,33-34,37-42H,4-5,7-16H2,1-2H3,(H,31,35)(H,32,36)/b6-3+/t17?,18-,19?,20?,23?,24?,25?,26?,27?,28?,29?,30?/m1/s1
InChIKeyKGPAMXSUPXTNQW-RHYRQPIESA-N
MW682.76 g/mol
LogP-3.46
Rot. Bonds21

About N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide

N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide (PubChem CID 163707808) has the molecular formula C30H54N2O15 and a molecular weight of 682.76 g/mol. Its IUPAC name is N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide.

Molecular Properties

Compound NameN-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
PubChem CID163707808
Molecular FormulaC30H54N2O15
Molecular Weight682.76 g/mol
Exact Mass682.35
IUPAC NameN-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
SMILESCOC(C)[C@@H](C/C=C/CNC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C30H54N2O15/c1-17(43-2)18(32-22(36)11-5-8-14-45-30-28(42)26(40)24(38)20(16-34)47-30)9-3-6-12-31-21(35)10-4-7-13-44-29-27(41)25(39)23(37)19(15-33)46-29/h3,6,17-20,23-30,33-34,37-42H,4-5,7-16H2,1-2H3,(H,31,35)(H,32,36)/b6-3+/t17?,18-,19?,20?,23?,24?,25?,26?,27?,28?,29?,30?/m1/s1
InChIKeyKGPAMXSUPXTNQW-RHYRQPIESA-N
XLogP-3.46
TPSA266.19 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 5-3.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide with MolForge

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Related Compounds

N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 11783856
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
N-[(5S)-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;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;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 159616515
N-(2-aminoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 10664588
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
(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
N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide
CID 177289168
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
CID 100939598
N-[(E,2S,3R)-3-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]pentanamide
CID 90448459

Frequently Asked Questions

What is the IUPAC name of N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide?
The IUPAC name of N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide (CID 163707808) is N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide.
What is the SMILES notation for N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide?
The canonical SMILES for N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide is COC(C)[C@@H](C/C=C/CNC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide?
The InChIKey is KGPAMXSUPXTNQW-RHYRQPIESA-N. The full InChI is InChI=1S/C30H54N2O15/c1-17(43-2)18(32-22(36)11-5-8-14-45-30-28(42)26(40)24(38)20(16-34)47-30)9-3-6-12-31-21(35)10-4-7-13-44-29-27(41)25(39)23(37)19(15-33)46-29/h3,6,17-20,23-30,33-34,37-42H,4-5,7-16H2,1-2H3,(H,31,35)(H,32,36)/b6-3+/t17?,18-,19?,20?,23?,24?,25?,26?,27?,28?,29?,30?/m1/s1.
What are the key properties of N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide?
N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide has a molecular weight of 682.76 g/mol, XLogP of -3.46, 21 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide is sourced from PubChem (CID 163707808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).