methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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

C30H39NO8 — CID 11103514

IUPACmethyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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
SMILESCOC(=O)[C@@H](OC)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H39NO8/c1-29(2)36-24-22(35-28-26(25(24)37-29)38-30(3,4)39-28)21(23(33-5)27(32)34-6)31(17-19-13-9-7-10-14-19)18-20-15-11-8-12-16-20/h7-16,21-26,28H,17-18H2,1-6H3/t21-,22-,23+,24+,25+,26-,28-/m1/s1
InChIKeyFAQYKSWDOQFOQQ-SFQOYNLYSA-N
MW541.64 g/mol
LogP3.64
Rot. Bonds9

About methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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

methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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 (PubChem CID 11103514) has the molecular formula C30H39NO8 and a molecular weight of 541.64 g/mol. Its IUPAC name is methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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
PubChem CID11103514
Molecular FormulaC30H39NO8
Molecular Weight541.64 g/mol
Exact Mass541.27
IUPAC Namemethyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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
SMILESCOC(=O)[C@@H](OC)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H39NO8/c1-29(2)36-24-22(35-28-26(25(24)37-29)38-30(3,4)39-28)21(23(33-5)27(32)34-6)31(17-19-13-9-7-10-14-19)18-20-15-11-8-12-16-20/h7-16,21-26,28H,17-18H2,1-6H3/t21-,22-,23+,24+,25+,26-,28-/m1/s1
InChIKeyFAQYKSWDOQFOQQ-SFQOYNLYSA-N
XLogP3.64
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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 with MolForge

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Related Compounds

ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497031
propan-2-yl (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]propanoate
CID 11178749
ethyl (2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxypropanoate
CID 11341259
ethyl (3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 11394855
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172507
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172508
methyl (3R,5R)-2-benzyl-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]-1,2-oxazolidine-5-carboxylate
CID 101384313
ethyl (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 134918657
methyl 4-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-[benzyl(hydroxy)amino]butanoate
CID 135013251
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 135013253
dimethyl (4S,5R)-2-benzyl-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1,2-oxazolidine-4,5-dicarboxylate
CID 135016042
tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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?
The IUPAC name of methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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 (CID 11103514) is methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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.
What is the SMILES notation for methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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?
The canonical SMILES for methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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 is COC(=O)[C@@H](OC)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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?
The InChIKey is FAQYKSWDOQFOQQ-SFQOYNLYSA-N. The full InChI is InChI=1S/C30H39NO8/c1-29(2)36-24-22(35-28-26(25(24)37-29)38-30(3,4)39-28)21(23(33-5)27(32)34-6)31(17-19-13-9-7-10-14-19)18-20-15-11-8-12-16-20/h7-16,21-26,28H,17-18H2,1-6H3/t21-,22-,23+,24+,25+,26-,28-/m1/s1.
What are the key properties of methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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?
methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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 has a molecular weight of 541.64 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-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 is sourced from PubChem (CID 11103514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).