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

C22H40N4O5 — CID 59036430

IUPAC(2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide
SMILESCNC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CN)C(C)C(C)C2C)C(C)C(C)C1NC(C)=O
InChIInChI=1S/C22H40N4O5/c1-10-11(2)16(8-23)30-19(14(10)5)22(29)25-9-17-12(3)13(4)18(26-15(6)27)20(31-17)21(28)24-7/h10-14,16-20H,8-9,23H2,1-7H3,(H,24,28)(H,25,29)(H,26,27)/t10?,11?,12?,13?,14?,16-,17-,18?,19-,20-/m1/s1
InChIKeyDIGNYGLYTLMZQM-HLMQGHPNSA-N
MW440.59 g/mol
LogP0.03
Rot. Bonds6

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

(2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide (PubChem CID 59036430) has the molecular formula C22H40N4O5 and a molecular weight of 440.59 g/mol. Its IUPAC name is (2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide
PubChem CID59036430
Molecular FormulaC22H40N4O5
Molecular Weight440.59 g/mol
Exact Mass440.30
IUPAC Name(2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide
SMILESCNC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CN)C(C)C(C)C2C)C(C)C(C)C1NC(C)=O
InChIInChI=1S/C22H40N4O5/c1-10-11(2)16(8-23)30-19(14(10)5)22(29)25-9-17-12(3)13(4)18(26-15(6)27)20(31-17)21(28)24-7/h10-14,16-20H,8-9,23H2,1-7H3,(H,24,28)(H,25,29)(H,26,27)/t10?,11?,12?,13?,14?,16-,17-,18?,19-,20-/m1/s1
InChIKeyDIGNYGLYTLMZQM-HLMQGHPNSA-N
XLogP0.03
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide?
The IUPAC name of (2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide (CID 59036430) is (2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide.
What is the SMILES notation for (2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide?
The canonical SMILES for (2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide is CNC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CN)C(C)C(C)C2C)C(C)C(C)C1NC(C)=O.
What is the InChIKey of (2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide?
The InChIKey is DIGNYGLYTLMZQM-HLMQGHPNSA-N. The full InChI is InChI=1S/C22H40N4O5/c1-10-11(2)16(8-23)30-19(14(10)5)22(29)25-9-17-12(3)13(4)18(26-15(6)27)20(31-17)21(28)24-7/h10-14,16-20H,8-9,23H2,1-7H3,(H,24,28)(H,25,29)(H,26,27)/t10?,11?,12?,13?,14?,16-,17-,18?,19-,20-/m1/s1.
What are the key properties of (2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide?
(2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[[(2S,6R)-5-acetamido-3,4-dimethyl-6-(methylcarbamoyl)oxan-2-yl]methyl]-6-(aminomethyl)-3,4,5-trimethyloxane-2-carboxamide is sourced from PubChem (CID 59036430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).