N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide

C36H45N3O20 — CID 91552661

IUPACN-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide
SMILESCC(C(=O)NC(Cc1ccccc1)CC(O)C(CC(=O)COc1c(C(O)(O)O)c(O)c(O)c(O)c1C(O)(O)O)Cc1ccccc1)N1C(=O)NC(O)(O)C(O)(O)C1(O)O
InChIInChI=1S/C36H45N3O20/c1-17(39-31(46)38-35(55,56)34(53,54)36(39,57)58)30(45)37-21(13-19-10-6-3-7-11-19)15-23(41)20(12-18-8-4-2-5-9-18)14-22(40)16-59-29-24(32(47,48)49)26(42)28(44)27(43)25(29)33(50,51)52/h2-11,17,20-21,23,41-44,47-58H,12-16H2,1H3,(H,37,45)(H,38,46)
InChIKeyFOPXRYQQAZIISB-UHFFFAOYSA-N
MW839.76 g/mol
LogP-4.98
Rot. Bonds17

About N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide

N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide (PubChem CID 91552661) has the molecular formula C36H45N3O20 and a molecular weight of 839.76 g/mol. Its IUPAC name is N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide.

Molecular Properties

Compound NameN-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide
PubChem CID91552661
Molecular FormulaC36H45N3O20
Molecular Weight839.76 g/mol
Exact Mass839.26
IUPAC NameN-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide
SMILESCC(C(=O)NC(Cc1ccccc1)CC(O)C(CC(=O)COc1c(C(O)(O)O)c(O)c(O)c(O)c1C(O)(O)O)Cc1ccccc1)N1C(=O)NC(O)(O)C(O)(O)C1(O)O
InChIInChI=1S/C36H45N3O20/c1-17(39-31(46)38-35(55,56)34(53,54)36(39,57)58)30(45)37-21(13-19-10-6-3-7-11-19)15-23(41)20(12-18-8-4-2-5-9-18)14-22(40)16-59-29-24(32(47,48)49)26(42)28(44)27(43)25(29)33(50,51)52/h2-11,17,20-21,23,41-44,47-58H,12-16H2,1H3,(H,37,45)(H,38,46)
InChIKeyFOPXRYQQAZIISB-UHFFFAOYSA-N
XLogP-4.98
TPSA411.42 Ų
H-Bond Donors18
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.76
LogP ≤ 5-4.98
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide with MolForge

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Related Compounds

N-[5-benzyl-8-(2,6-dimethylphenoxy)-4-hydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)acetamide
CID 91330206
N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(1,3-diazinan-1-yl)-3-methylbutanamide
CID 91507486
N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-phenyloctan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide
CID 91577307
N-[5-benzyl-8-(2,6-dimethylphenoxy)-1,1,4-trihydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)propanamide
CID 90935258
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 3010248
(2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide
CID 143969928
N-[(2R,4R,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 169442991
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide
CID 3010249
[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid
CID 134262506
N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide
CID 69420727
(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-2-[[2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl]amino]-4-methylpentanamide
CID 91416507
CID 91289289
CID 91289289

Frequently Asked Questions

What is the IUPAC name of N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide?
The IUPAC name of N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide (CID 91552661) is N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide.
What is the SMILES notation for N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide?
The canonical SMILES for N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide is CC(C(=O)NC(Cc1ccccc1)CC(O)C(CC(=O)COc1c(C(O)(O)O)c(O)c(O)c(O)c1C(O)(O)O)Cc1ccccc1)N1C(=O)NC(O)(O)C(O)(O)C1(O)O.
What is the InChIKey of N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide?
The InChIKey is FOPXRYQQAZIISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O20/c1-17(39-31(46)38-35(55,56)34(53,54)36(39,57)58)30(45)37-21(13-19-10-6-3-7-11-19)15-23(41)20(12-18-8-4-2-5-9-18)14-22(40)16-59-29-24(32(47,48)49)26(42)28(44)27(43)25(29)33(50,51)52/h2-11,17,20-21,23,41-44,47-58H,12-16H2,1H3,(H,37,45)(H,38,46).
What are the key properties of N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide?
N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide has a molecular weight of 839.76 g/mol, XLogP of -4.98, 17 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-benzyl-4-hydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)propanamide is sourced from PubChem (CID 91552661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).