ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate

C36H41NO9 — CID 11802145

IUPACethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2O[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C36H41NO9/c1-6-40-33(39)26(20-22-12-8-7-9-13-22)37-32(38)24-18-16-23(17-19-24)25-14-10-11-15-27(25)42-34-31-30(45-36(4,5)46-31)29-28(43-34)21-41-35(2,3)44-29/h7-19,26,28-31,34H,6,20-21H2,1-5H3,(H,37,38)/t26-,28+,29+,30-,31-,34-/m0/s1
InChIKeyCTGBOXXTEBKUME-TZTQWZDTSA-N
MW631.72 g/mol
LogP5.03
Rot. Bonds9

About ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate

ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate (PubChem CID 11802145) has the molecular formula C36H41NO9 and a molecular weight of 631.72 g/mol. Its IUPAC name is ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate
PubChem CID11802145
Molecular FormulaC36H41NO9
Molecular Weight631.72 g/mol
Exact Mass631.28
IUPAC Nameethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2O[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C36H41NO9/c1-6-40-33(39)26(20-22-12-8-7-9-13-22)37-32(38)24-18-16-23(17-19-24)25-14-10-11-15-27(25)42-34-31-30(45-36(4,5)46-31)29-28(43-34)21-41-35(2,3)44-29/h7-19,26,28-31,34H,6,20-21H2,1-5H3,(H,37,38)/t26-,28+,29+,30-,31-,34-/m0/s1
InChIKeyCTGBOXXTEBKUME-TZTQWZDTSA-N
XLogP5.03
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

(1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 10698603
2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate
CID 10530369
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
3-phenyl-2-[[4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]propanoic acid
CID 71719678
ethyl (2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoate
CID 139910489
(2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid
CID 11374724
ethyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 57029347
ethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 140996203
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941220
[(3aS,5S,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941219
ethyl (2S)-2-benzamido-3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate
CID 14632322
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate (CID 11802145) is ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2O[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1.
What is the InChIKey of ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate?
The InChIKey is CTGBOXXTEBKUME-TZTQWZDTSA-N. The full InChI is InChI=1S/C36H41NO9/c1-6-40-33(39)26(20-22-12-8-7-9-13-22)37-32(38)24-18-16-23(17-19-24)25-14-10-11-15-27(25)42-34-31-30(45-36(4,5)46-31)29-28(43-34)21-41-35(2,3)44-29/h7-19,26,28-31,34H,6,20-21H2,1-5H3,(H,37,38)/t26-,28+,29+,30-,31-,34-/m0/s1.
What are the key properties of ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate?
ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate has a molecular weight of 631.72 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 11802145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).