[(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate

C30H36IN3O11 — CID 134423213

IUPAC[(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@@]([C@@H](N)OC(C)=O)(N(C)I)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(C)c2)c1
InChIInChI=1S/C30H36IN3O11/c1-15-13-21(20-9-8-10-22(14-20)27(39)33-6)11-12-23(15)44-28-25(41-17(3)36)24(40-16(2)35)26(42-18(4)37)30(45-28,34(7)31)29(32)43-19(5)38/h8-14,24-26,28-29H,32H2,1-7H3,(H,33,39)/t24-,25+,26+,28+,29+,30+/m1/s1
InChIKeyFMRWAXRHOJYSKW-VGFYBFODSA-N
MW741.53 g/mol
LogP2.38
Rot. Bonds10

About [(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate

[(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate (PubChem CID 134423213) has the molecular formula C30H36IN3O11 and a molecular weight of 741.53 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
PubChem CID134423213
Molecular FormulaC30H36IN3O11
Molecular Weight741.53 g/mol
Exact Mass741.14
IUPAC Name[(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@@]([C@@H](N)OC(C)=O)(N(C)I)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(C)c2)c1
InChIInChI=1S/C30H36IN3O11/c1-15-13-21(20-9-8-10-22(14-20)27(39)33-6)11-12-23(15)44-28-25(41-17(3)36)24(40-16(2)35)26(42-18(4)37)30(45-28,34(7)31)29(32)43-19(5)38/h8-14,24-26,28-29H,32H2,1-7H3,(H,33,39)/t24-,25+,26+,28+,29+,30+/m1/s1
InChIKeyFMRWAXRHOJYSKW-VGFYBFODSA-N
XLogP2.38
TPSA182.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.53
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 163510195
[(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 90441611
2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid
CID 90402098
N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide
CID 123986394
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 90441624
3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide
CID 144730405
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
ethane;2-methyl-5-[3-(methylcarbamoyl)phenyl]benzamide
CID 143405821
3-[3-chloro-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074061
3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 134423115
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074366
3-[3-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 130469426

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate (CID 134423213) is [(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate is CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@@]([C@@H](N)OC(C)=O)(N(C)I)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(C)c2)c1.
What is the InChIKey of [(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?
The InChIKey is FMRWAXRHOJYSKW-VGFYBFODSA-N. The full InChI is InChI=1S/C30H36IN3O11/c1-15-13-21(20-9-8-10-22(14-20)27(39)33-6)11-12-23(15)44-28-25(41-17(3)36)24(40-16(2)35)26(42-18(4)37)30(45-28,34(7)31)29(32)43-19(5)38/h8-14,24-26,28-29H,32H2,1-7H3,(H,33,39)/t24-,25+,26+,28+,29+,30+/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?
[(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate has a molecular weight of 741.53 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate is sourced from PubChem (CID 134423213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).