(2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide

C33H58N6O8 — CID 59036351

IUPAC(2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide
SMILESCNC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CN)C(C)C(C)C3NC(C)=O)C(C)C(C)C2C)C(C)C(C)C1NC(C)=O
InChIInChI=1S/C33H58N6O8/c1-14-15(2)24(12-37-33(44)30-27(39-22(9)41)18(5)16(3)23(11-34)45-30)46-28(20(14)7)32(43)36-13-25-17(4)19(6)26(38-21(8)40)29(47-25)31(42)35-10/h14-20,23-30H,11-13,34H2,1-10H3,(H,35,42)(H,36,43)(H,37,44)(H,38,40)(H,39,41)/t14?,15?,16?,17?,18?,19?,20?,23-,24-,25-,26?,27?,28-,29-,30-/m1/s1
InChIKeyBMRKFQVSQJDSIA-VEEKMNFASA-N
MW666.86 g/mol
LogP-0.31
Rot. Bonds10

About (2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide

(2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide (PubChem CID 59036351) has the molecular formula C33H58N6O8 and a molecular weight of 666.86 g/mol. Its IUPAC name is (2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide.

Molecular Properties

Compound Name(2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide
PubChem CID59036351
Molecular FormulaC33H58N6O8
Molecular Weight666.86 g/mol
Exact Mass666.43
IUPAC Name(2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide
SMILESCNC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CN)C(C)C(C)C3NC(C)=O)C(C)C(C)C2C)C(C)C(C)C1NC(C)=O
InChIInChI=1S/C33H58N6O8/c1-14-15(2)24(12-37-33(44)30-27(39-22(9)41)18(5)16(3)23(11-34)45-30)46-28(20(14)7)32(43)36-13-25-17(4)19(6)26(38-21(8)40)29(47-25)31(42)35-10/h14-20,23-30H,11-13,34H2,1-10H3,(H,35,42)(H,36,43)(H,37,44)(H,38,40)(H,39,41)/t14?,15?,16?,17?,18?,19?,20?,23-,24-,25-,26?,27?,28-,29-,30-/m1/s1
InChIKeyBMRKFQVSQJDSIA-VEEKMNFASA-N
XLogP-0.31
TPSA199.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide?
The IUPAC name of (2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide (CID 59036351) is (2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide.
What is the SMILES notation for (2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide?
The canonical SMILES for (2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide is CNC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CN)C(C)C(C)C3NC(C)=O)C(C)C(C)C2C)C(C)C(C)C1NC(C)=O.
What is the InChIKey of (2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide?
The InChIKey is BMRKFQVSQJDSIA-VEEKMNFASA-N. The full InChI is InChI=1S/C33H58N6O8/c1-14-15(2)24(12-37-33(44)30-27(39-22(9)41)18(5)16(3)23(11-34)45-30)46-28(20(14)7)32(43)36-13-25-17(4)19(6)26(38-21(8)40)29(47-25)31(42)35-10/h14-20,23-30H,11-13,34H2,1-10H3,(H,35,42)(H,36,43)(H,37,44)(H,38,40)(H,39,41)/t14?,15?,16?,17?,18?,19?,20?,23-,24-,25-,26?,27?,28-,29-,30-/m1/s1.
What are the key properties of (2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide?
(2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide has a molecular weight of 666.86 g/mol, XLogP of -0.31, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-[[[(2R,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]amino]methyl]-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-3,4,5-trimethyloxane-2-carboxamide is sourced from PubChem (CID 59036351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).