N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide

C36H50N2O10 — CID 167575895

IUPACN-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide
SMILESCNC(=O)CCCCCCC(=O)c1cccc(-c2ccc(OCC(=O)CCCNC(=O)CCCOC3O[C@@H](C)[C@H](O)C(O)[C@@H]3O)cc2)c1
InChIInChI=1S/C36H50N2O10/c1-24-33(43)34(44)35(45)36(48-24)46-21-9-15-32(42)38-20-8-12-28(39)23-47-29-18-16-25(17-19-29)26-10-7-11-27(22-26)30(40)13-5-3-4-6-14-31(41)37-2/h7,10-11,16-19,22,24,33-36,43-45H,3-6,8-9,12-15,20-21,23H2,1-2H3,(H,37,41)(H,38,42)/t24-,33-,34?,35-,36?/m0/s1
InChIKeyZIGZIXWMXNAIOQ-QORFMNINSA-N
MW670.80 g/mol
LogP3.09
Rot. Bonds21

About N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide

N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide (PubChem CID 167575895) has the molecular formula C36H50N2O10 and a molecular weight of 670.80 g/mol. Its IUPAC name is N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide.

Molecular Properties

Compound NameN-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide
PubChem CID167575895
Molecular FormulaC36H50N2O10
Molecular Weight670.80 g/mol
Exact Mass670.35
IUPAC NameN-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide
SMILESCNC(=O)CCCCCCC(=O)c1cccc(-c2ccc(OCC(=O)CCCNC(=O)CCCOC3O[C@@H](C)[C@H](O)C(O)[C@@H]3O)cc2)c1
InChIInChI=1S/C36H50N2O10/c1-24-33(43)34(44)35(45)36(48-24)46-21-9-15-32(42)38-20-8-12-28(39)23-47-29-18-16-25(17-19-29)26-10-7-11-27(22-26)30(40)13-5-3-4-6-14-31(41)37-2/h7,10-11,16-19,22,24,33-36,43-45H,3-6,8-9,12-15,20-21,23H2,1-2H3,(H,37,41)(H,38,42)/t24-,33-,34?,35-,36?/m0/s1
InChIKeyZIGZIXWMXNAIOQ-QORFMNINSA-N
XLogP3.09
TPSA180.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.80
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide?
The IUPAC name of N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide (CID 167575895) is N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide.
What is the SMILES notation for N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide?
The canonical SMILES for N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide is CNC(=O)CCCCCCC(=O)c1cccc(-c2ccc(OCC(=O)CCCNC(=O)CCCOC3O[C@@H](C)[C@H](O)C(O)[C@@H]3O)cc2)c1.
What is the InChIKey of N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide?
The InChIKey is ZIGZIXWMXNAIOQ-QORFMNINSA-N. The full InChI is InChI=1S/C36H50N2O10/c1-24-33(43)34(44)35(45)36(48-24)46-21-9-15-32(42)38-20-8-12-28(39)23-47-29-18-16-25(17-19-29)26-10-7-11-27(22-26)30(40)13-5-3-4-6-14-31(41)37-2/h7,10-11,16-19,22,24,33-36,43-45H,3-6,8-9,12-15,20-21,23H2,1-2H3,(H,37,41)(H,38,42)/t24-,33-,34?,35-,36?/m0/s1.
What are the key properties of N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide?
N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide has a molecular weight of 670.80 g/mol, XLogP of 3.09, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-oxo-8-[3-[4-[2-oxo-5-[4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoylamino]pentoxy]phenyl]phenyl]octanamide is sourced from PubChem (CID 167575895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).