(2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide

C25H41N2O3+ — CID 7135357

IUPAC(2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
SMILESCc1cc(OCC[NH+]2CCOCC2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)NC(C)(C)C)C2
InChIInChI=1S/C25H40N2O3/c1-17-15-23(30-14-11-27-9-12-29-13-10-27)19(3)22-16-20(7-8-21(17)22)18(2)24(28)26-25(4,5)6/h15,18,20H,7-14,16H2,1-6H3,(H,26,28)/p+1/t18-,20+/m0/s1
InChIKeyZCVPAQYSEGWOCC-AZUAARDMSA-O
MW417.61 g/mol
LogP2.25
Rot. Bonds6

About (2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide

(2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide (PubChem CID 7135357) has the molecular formula C25H41N2O3+ and a molecular weight of 417.61 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
PubChem CID7135357
Molecular FormulaC25H41N2O3+
Molecular Weight417.61 g/mol
Exact Mass417.31
IUPAC Name(2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
SMILESCc1cc(OCC[NH+]2CCOCC2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)NC(C)(C)C)C2
InChIInChI=1S/C25H40N2O3/c1-17-15-23(30-14-11-27-9-12-29-13-10-27)19(3)22-16-20(7-8-21(17)22)18(2)24(28)26-25(4,5)6/h15,18,20H,7-14,16H2,1-6H3,(H,26,28)/p+1/t18-,20+/m0/s1
InChIKeyZCVPAQYSEGWOCC-AZUAARDMSA-O
XLogP2.25
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.61
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide?
The IUPAC name of (2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide (CID 7135357) is (2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide is Cc1cc(OCC[NH+]2CCOCC2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)NC(C)(C)C)C2.
What is the InChIKey of (2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide?
The InChIKey is ZCVPAQYSEGWOCC-AZUAARDMSA-O. The full InChI is InChI=1S/C25H40N2O3/c1-17-15-23(30-14-11-27-9-12-29-13-10-27)19(3)22-16-20(7-8-21(17)22)18(2)24(28)26-25(4,5)6/h15,18,20H,7-14,16H2,1-6H3,(H,26,28)/p+1/t18-,20+/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide?
(2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide has a molecular weight of 417.61 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ium-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide is sourced from PubChem (CID 7135357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).