6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide

C26H36N6O10 — CID 158336779

IUPAC6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide
SMILESCOC1C(C(=O)NCc2ccc(-c3nnc(C)nn3)cc2)OC(OC2C(O)C(CO)OC(C)C2NC(C)=O)C(O)C1O
InChIInChI=1S/C26H36N6O10/c1-11-17(28-13(3)34)21(18(35)16(10-33)40-11)41-26-20(37)19(36)22(39-4)23(42-26)25(38)27-9-14-5-7-15(8-6-14)24-31-29-12(2)30-32-24/h5-8,11,16-23,26,33,35-37H,9-10H2,1-4H3,(H,27,38)(H,28,34)
InChIKeyYCTARMARBXYILB-UHFFFAOYSA-N
MW592.61 g/mol
LogP-2.65
Rot. Bonds9

About 6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide

6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide (PubChem CID 158336779) has the molecular formula C26H36N6O10 and a molecular weight of 592.61 g/mol. Its IUPAC name is 6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide.

Molecular Properties

Compound Name6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide
PubChem CID158336779
Molecular FormulaC26H36N6O10
Molecular Weight592.61 g/mol
Exact Mass592.25
IUPAC Name6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide
SMILESCOC1C(C(=O)NCc2ccc(-c3nnc(C)nn3)cc2)OC(OC2C(O)C(CO)OC(C)C2NC(C)=O)C(O)C1O
InChIInChI=1S/C26H36N6O10/c1-11-17(28-13(3)34)21(18(35)16(10-33)40-11)41-26-20(37)19(36)22(39-4)23(42-26)25(38)27-9-14-5-7-15(8-6-14)24-31-29-12(2)30-32-24/h5-8,11,16-23,26,33,35-37H,9-10H2,1-4H3,(H,27,38)(H,28,34)
InChIKeyYCTARMARBXYILB-UHFFFAOYSA-N
XLogP-2.65
TPSA227.60 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 5-2.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide with MolForge

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Related Compounds

(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide
CID 158712045
N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 168756732
N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 59862202
N-[(2S,4R,5S)-4-[(2S,4R,5S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 166002039
6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N,N-dimethyloxane-2-carboxamide
CID 21363447
(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4R,5S)-3,4-dihydroxy-5-methoxy-6-[2-(2-methoxyethoxy)ethylcarbamoyl]oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 156663132
(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide
CID 118604261
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
(4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-2-(aminomethylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-4-methoxyoxane-2-carboxylic acid
CID 90069124
N-[(2R,3R,4S,5R,6R)-5-acetamido-6-hydroxy-2-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 156617134
(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 90069123
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
CID 156616799

Frequently Asked Questions

What is the IUPAC name of 6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide?
The IUPAC name of 6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide (CID 158336779) is 6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide.
What is the SMILES notation for 6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide?
The canonical SMILES for 6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide is COC1C(C(=O)NCc2ccc(-c3nnc(C)nn3)cc2)OC(OC2C(O)C(CO)OC(C)C2NC(C)=O)C(O)C1O.
What is the InChIKey of 6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide?
The InChIKey is YCTARMARBXYILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O10/c1-11-17(28-13(3)34)21(18(35)16(10-33)40-11)41-26-20(37)19(36)22(39-4)23(42-26)25(38)27-9-14-5-7-15(8-6-14)24-31-29-12(2)30-32-24/h5-8,11,16-23,26,33,35-37H,9-10H2,1-4H3,(H,27,38)(H,28,34).
What are the key properties of 6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide?
6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide has a molecular weight of 592.61 g/mol, XLogP of -2.65, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide is sourced from PubChem (CID 158336779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).