N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide

C31H57N5O14 — CID 123745391

IUPACN-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide
SMILESCCNC(CNC(=O)CCCCOC1OC(CO)C(O)C(O)CC1NC(C)=O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
InChIInChI=1S/C31H57N5O14/c1-4-32-23(36-25(43)10-6-8-12-48-31-26(35-18(3)40)29(46)28(45)22(16-38)50-31)14-33-24(42)9-5-7-11-47-30-19(34-17(2)39)13-20(41)27(44)21(15-37)49-30/h19-23,26-32,37-38,41,44-46H,4-16H2,1-3H3,(H,33,42)(H,34,39)(H,35,40)(H,36,43)
InChIKeyRZQRHEFTZIMONE-UHFFFAOYSA-N
MW723.82 g/mol
LogP-4.19
Rot. Bonds21

About N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide

N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide (PubChem CID 123745391) has the molecular formula C31H57N5O14 and a molecular weight of 723.82 g/mol. Its IUPAC name is N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide.

Molecular Properties

Compound NameN-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide
PubChem CID123745391
Molecular FormulaC31H57N5O14
Molecular Weight723.82 g/mol
Exact Mass723.39
IUPAC NameN-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide
SMILESCCNC(CNC(=O)CCCCOC1OC(CO)C(O)C(O)CC1NC(C)=O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
InChIInChI=1S/C31H57N5O14/c1-4-32-23(36-25(43)10-6-8-12-48-31-26(35-18(3)40)29(46)28(45)22(16-38)50-31)14-33-24(42)9-5-7-11-47-30-19(34-17(2)39)13-20(41)27(44)21(15-37)49-30/h19-23,26-32,37-38,41,44-46H,4-16H2,1-3H3,(H,33,42)(H,34,39)(H,35,40)(H,36,43)
InChIKeyRZQRHEFTZIMONE-UHFFFAOYSA-N
XLogP-4.19
TPSA286.73 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.82
LogP ≤ 5-4.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(propanoylamino)propyl]pentanamide
CID 155804468
N-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-methylpropyl]-5-(2-hydroxyethoxy)pentanamide
CID 126718517
N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide
CID 126674682
N-[(2R,6R)-2-[2-[2-[2-[2-[2-[2-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide
CID 130361641
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-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
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-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide
CID 163863369
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[(2S)-3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide
CID 101375718

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide?
The IUPAC name of N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide (CID 123745391) is N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide.
What is the SMILES notation for N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide?
The canonical SMILES for N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide is CCNC(CNC(=O)CCCCOC1OC(CO)C(O)C(O)CC1NC(C)=O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.
What is the InChIKey of N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide?
The InChIKey is RZQRHEFTZIMONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N5O14/c1-4-32-23(36-25(43)10-6-8-12-48-31-26(35-18(3)40)29(46)28(45)22(16-38)50-31)14-33-24(42)9-5-7-11-47-30-19(34-17(2)39)13-20(41)27(44)21(15-37)49-30/h19-23,26-32,37-38,41,44-46H,4-16H2,1-3H3,(H,33,42)(H,34,39)(H,35,40)(H,36,43).
What are the key properties of N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide?
N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide has a molecular weight of 723.82 g/mol, XLogP of -4.19, 21 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide is sourced from PubChem (CID 123745391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).