(2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide

C17H31N3O5 — CID 166369227

IUPAC(2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide
SMILESCOC(C)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)[C@@H](C(C)C)N(C)C
InChIInChI=1S/C17H31N3O5/c1-9(2)13(20(4)5)17(22)19-12-8-25-14-11(7-24-15(12)14)18-16(21)10(3)23-6/h9-15H,7-8H2,1-6H3,(H,18,21)(H,19,22)/t10?,11-,12-,13+,14+,15+/m0/s1
InChIKeySVOWIXYIUZHAKR-CDWCZWMBSA-N
MW357.45 g/mol
LogP-0.63
Rot. Bonds7

About (2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide

(2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 166369227) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide
PubChem CID166369227
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Name(2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide
SMILESCOC(C)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)[C@@H](C(C)C)N(C)C
InChIInChI=1S/C17H31N3O5/c1-9(2)13(20(4)5)17(22)19-12-8-25-14-11(7-24-15(12)14)18-16(21)10(3)23-6/h9-15H,7-8H2,1-6H3,(H,18,21)(H,19,22)/t10?,11-,12-,13+,14+,15+/m0/s1
InChIKeySVOWIXYIUZHAKR-CDWCZWMBSA-N
XLogP-0.63
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide?
The IUPAC name of (2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide (CID 166369227) is (2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide.
What is the SMILES notation for (2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide?
The canonical SMILES for (2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide is COC(C)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)[C@@H](C(C)C)N(C)C.
What is the InChIKey of (2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide?
The InChIKey is SVOWIXYIUZHAKR-CDWCZWMBSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-9(2)13(20(4)5)17(22)19-12-8-25-14-11(7-24-15(12)14)18-16(21)10(3)23-6/h9-15H,7-8H2,1-6H3,(H,18,21)(H,19,22)/t10?,11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide?
(2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 357.45 g/mol, XLogP of -0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,3aR,6S,6aR)-3-(2-methoxypropanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 166369227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).