trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide

C21H25NO6 — CID 118710040

IUPACtrans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@]1(C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2ccccc12
InChIInChI=1S/C21H25NO6/c1-11-9-21(11,14-8-4-6-12-5-2-3-7-13(12)14)20(27)22-19-18(26)17(25)16(24)15(10-23)28-19/h2-8,11,15-19,23-26H,9-10H2,1H3,(H,22,27)/t11-,15-,16-,17+,18-,19-,21+/m1/s1
InChIKeyTVXVBIYSBDOUFP-FENAYWNPSA-N
MW387.43 g/mol
LogP0.03
Rot. Bonds4

About trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide

trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide (PubChem CID 118710040) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide
PubChem CID118710040
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Nametrans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@]1(C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2ccccc12
InChIInChI=1S/C21H25NO6/c1-11-9-21(11,14-8-4-6-12-5-2-3-7-13(12)14)20(27)22-19-18(26)17(25)16(24)15(10-23)28-19/h2-8,11,15-19,23-26H,9-10H2,1H3,(H,22,27)/t11-,15-,16-,17+,18-,19-,21+/m1/s1
InChIKeyTVXVBIYSBDOUFP-FENAYWNPSA-N
XLogP0.03
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide (CID 118710040) is trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide is C[C@@H]1C[C@@]1(C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2ccccc12.
What is the InChIKey of trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is TVXVBIYSBDOUFP-FENAYWNPSA-N. The full InChI is InChI=1S/C21H25NO6/c1-11-9-21(11,14-8-4-6-12-5-2-3-7-13(12)14)20(27)22-19-18(26)17(25)16(24)15(10-23)28-19/h2-8,11,15-19,23-26H,9-10H2,1H3,(H,22,27)/t11-,15-,16-,17+,18-,19-,21+/m1/s1.
What are the key properties of trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide?
trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 387.43 g/mol, XLogP of 0.03, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-methyl-1-naphthalen-1-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118710040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).