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

C24H32N2O9 — CID 163072284

IUPACethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C24H32N2O9/c1-7-30-21(29)13-8-10-14(11-9-13)26-19(27)12(2)25-20(28)17-15-16(33-23(3,4)32-15)18-22(31-17)35-24(5,6)34-18/h8-12,15-18,22H,7H2,1-6H3,(H,25,28)(H,26,27)/t12-,15+,16+,17+,18+,22-/m1/s1
InChIKeyQYQWWRVZUNYMAM-ZJPZCOQJSA-N
MW492.53 g/mol
LogP1.70
Rot. Bonds6

About 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

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 (PubChem CID 163072284) has the molecular formula C24H32N2O9 and a molecular weight of 492.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID163072284
Molecular FormulaC24H32N2O9
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C24H32N2O9/c1-7-30-21(29)13-8-10-14(11-9-13)26-19(27)12(2)25-20(28)17-15-16(33-23(3,4)32-15)18-22(31-17)35-24(5,6)34-18/h8-12,15-18,22H,7H2,1-6H3,(H,25,28)(H,26,27)/t12-,15+,16+,17+,18+,22-/m1/s1
InChIKeyQYQWWRVZUNYMAM-ZJPZCOQJSA-N
XLogP1.70
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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,6S,8R,9S)-4,4,11,11-tetramethyl-N-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 51667308
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
(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 162883392
(1S,2S,6R,8R,9S)-N-(4-acetylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163072943
(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
N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3543299
(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-sulfamoylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124746173
(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 25287817
4,4,11,11-tetramethyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 22696387
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 40870666
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of 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?
The InChIKey is QYQWWRVZUNYMAM-ZJPZCOQJSA-N. The full InChI is InChI=1S/C24H32N2O9/c1-7-30-21(29)13-8-10-14(11-9-13)26-19(27)12(2)25-20(28)17-15-16(33-23(3,4)32-15)18-22(31-17)35-24(5,6)34-18/h8-12,15-18,22H,7H2,1-6H3,(H,25,28)(H,26,27)/t12-,15+,16+,17+,18+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 492.53 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163072284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).