methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate

C25H36N2O8 — CID 101115469

IUPACmethyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H36N2O8/c1-14(15-10-8-7-9-11-15)27-16(22(29)26-13-18(28)30-6)12-17-19-20(33-24(2,3)32-19)21-23(31-17)35-25(4,5)34-21/h7-11,14,16-17,19-21,23,27H,12-13H2,1-6H3,(H,26,29)/t14-,16-,17+,19-,20-,21+,23+/m0/s1
InChIKeyMWTAKSBUIOCXKK-BXPFPKEZSA-N
MW492.57 g/mol
LogP1.78
Rot. Bonds8

About methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate

methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate (PubChem CID 101115469) has the molecular formula C25H36N2O8 and a molecular weight of 492.57 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate
PubChem CID101115469
Molecular FormulaC25H36N2O8
Molecular Weight492.57 g/mol
Exact Mass492.25
IUPAC Namemethyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N[C@@H](C)c1ccccc1
InChIInChI=1S/C25H36N2O8/c1-14(15-10-8-7-9-11-15)27-16(22(29)26-13-18(28)30-6)12-17-19-20(33-24(2,3)32-19)21-23(31-17)35-25(4,5)34-21/h7-11,14,16-17,19-21,23,27H,12-13H2,1-6H3,(H,26,29)/t14-,16-,17+,19-,20-,21+,23+/m0/s1
InChIKeyMWTAKSBUIOCXKK-BXPFPKEZSA-N
XLogP1.78
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate
CID 101115471
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 118606163
(1R,2R,6R,8R,9R)-8-(benzhydryloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
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(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 11181944
N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide
CID 18804201
Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate
CID 102054460
N-[2-oxo-2-[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]ethylamino]ethyl]benzamide
CID 5087673
propan-2-yl (2R)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
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methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate
CID 10698536
CID 101115473
CID 101115473
(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
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benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate
CID 22861306

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate (CID 101115469) is methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N[C@@H](C)c1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate?
The InChIKey is MWTAKSBUIOCXKK-BXPFPKEZSA-N. The full InChI is InChI=1S/C25H36N2O8/c1-14(15-10-8-7-9-11-15)27-16(22(29)26-13-18(28)30-6)12-17-19-20(33-24(2,3)32-19)21-23(31-17)35-25(4,5)34-21/h7-11,14,16-17,19-21,23,27H,12-13H2,1-6H3,(H,26,29)/t14-,16-,17+,19-,20-,21+,23+/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate?
methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate has a molecular weight of 492.57 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate is sourced from PubChem (CID 101115469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).