(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C22H30N2O7 — CID 163054257

IUPAC(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H](C)NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H30N2O7/c1-11-9-7-8-10-13(11)24-18(25)12(2)23-19(26)16-14-15(29-21(3,4)28-14)17-20(27-16)31-22(5,6)30-17/h7-10,12,14-17,20H,1-6H3,(H,23,26)(H,24,25)/t12-,14+,15+,16-,17+,20-/m1/s1
InChIKeySOJAAJNZOAFWND-ULBMWCGFSA-N
MW434.49 g/mol
LogP1.83
Rot. Bonds4

About (1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 163054257) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is (1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID163054257
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H](C)NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H30N2O7/c1-11-9-7-8-10-13(11)24-18(25)12(2)23-19(26)16-14-15(29-21(3,4)28-14)17-20(27-16)31-22(5,6)30-17/h7-10,12,14-17,20H,1-6H3,(H,23,26)(H,24,25)/t12-,14+,15+,16-,17+,20-/m1/s1
InChIKeySOJAAJNZOAFWND-ULBMWCGFSA-N
XLogP1.83
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Related Compounds

(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-(2-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124711607
4,4,11,11-tetramethyl-N-[1-(3-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3797463
ethyl 4-[[(2R)-2-[[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoyl]amino]benzoate
CID 163072284
N-[1-(2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3523918
4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3523922
ethyl 4-[[(2R)-2-[[(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoyl]amino]benzoate
CID 163072282
(1S,2R,6R,8S,9R)-N-(2-hydroxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11874612
(2S)-2-[[(1S,2R,6S,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate
CID 7370985
(1S,2S,6S,8S,9R)-N-(2-iodophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 92693577
methyl 2-[[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]benzoate
CID 124711026
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124832984
(1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 100885978

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of (1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 163054257) is (1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for (1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for (1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is Cc1ccccc1NC(=O)[C@@H](C)NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is SOJAAJNZOAFWND-ULBMWCGFSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-11-9-7-8-10-13(11)24-18(25)12(2)23-19(26)16-14-15(29-21(3,4)28-14)17-20(27-16)31-22(5,6)30-17/h7-10,12,14-17,20H,1-6H3,(H,23,26)(H,24,25)/t12-,14+,15+,16-,17+,20-/m1/s1.
What are the key properties of (1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 163054257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).