N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide

C28H50N2O16 — CID 122496115

IUPACN-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
SMILESCC(=O)[C@H](CCCCNC(=O)COCCOC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C28H50N2O16/c1-15(33)16(30-19(34)7-3-5-9-43-27-25(40)23(38)21(36)17(12-31)45-27)6-2-4-8-29-20(35)14-42-10-11-44-28-26(41)24(39)22(37)18(13-32)46-28/h16-18,21-28,31-32,36-41H,2-14H2,1H3,(H,29,35)(H,30,34)/t16-,17?,18?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1
InChIKeySFYOVKMSZOUGBF-IAFNTXESSA-N
MW670.71 g/mol
LogP-4.83
Rot. Bonds21

About N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide

N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide (PubChem CID 122496115) has the molecular formula C28H50N2O16 and a molecular weight of 670.71 g/mol. Its IUPAC name is N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide.

Molecular Properties

Compound NameN-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
PubChem CID122496115
Molecular FormulaC28H50N2O16
Molecular Weight670.71 g/mol
Exact Mass670.32
IUPAC NameN-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
SMILESCC(=O)[C@H](CCCCNC(=O)COCCOC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C28H50N2O16/c1-15(33)16(30-19(34)7-3-5-9-43-27-25(40)23(38)21(36)17(12-31)45-27)6-2-4-8-29-20(35)14-42-10-11-44-28-26(41)24(39)22(37)18(13-32)46-28/h16-18,21-28,31-32,36-41H,2-14H2,1H3,(H,29,35)(H,30,34)/t16-,17?,18?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1
InChIKeySFYOVKMSZOUGBF-IAFNTXESSA-N
XLogP-4.83
TPSA283.26 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.71
LogP ≤ 5-4.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide with MolForge

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Related Compounds

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-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[(5S)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]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 165065494
N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide
CID 146323009
(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
2,6-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-[(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
5-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-[(5R)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6-oxoheptyl]pentanamide
CID 165093923
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide
CID 146232107
N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide
CID 159954134
N-[2-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentacosanamide
CID 71571685
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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide?
The IUPAC name of N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide (CID 122496115) is N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide.
What is the SMILES notation for N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide?
The canonical SMILES for N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide is CC(=O)[C@H](CCCCNC(=O)COCCOC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide?
The InChIKey is SFYOVKMSZOUGBF-IAFNTXESSA-N. The full InChI is InChI=1S/C28H50N2O16/c1-15(33)16(30-19(34)7-3-5-9-43-27-25(40)23(38)21(36)17(12-31)45-27)6-2-4-8-29-20(35)14-42-10-11-44-28-26(41)24(39)22(37)18(13-32)46-28/h16-18,21-28,31-32,36-41H,2-14H2,1H3,(H,29,35)(H,30,34)/t16-,17?,18?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1.
What are the key properties of N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide?
N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide has a molecular weight of 670.71 g/mol, XLogP of -4.83, 21 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide is sourced from PubChem (CID 122496115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).