methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate

C27H36N2O8 — CID 101183851

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H36N2O8/c1-26(2)34-21-19(33-25-23(22(21)35-26)36-27(3,4)37-25)11-8-12-20(30)29-18(24(31)32-5)13-15-14-28-17-10-7-6-9-16(15)17/h6-7,9-10,14,18-19,21-23,25,28H,8,11-13H2,1-5H3,(H,29,30)/t18-,19?,21-,22-,23+,25+/m0/s1
InChIKeyNEWXYLDEBMRHBG-BJZDRENHSA-N
MW516.59 g/mol
LogP2.93
Rot. Bonds8

About methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate (PubChem CID 101183851) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate
PubChem CID101183851
Molecular FormulaC27H36N2O8
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H36N2O8/c1-26(2)34-21-19(33-25-23(22(21)35-26)36-27(3,4)37-25)11-8-12-20(30)29-18(24(31)32-5)13-15-14-28-17-10-7-6-9-16(15)17/h6-7,9-10,14,18-19,21-23,25,28H,8,11-13H2,1-5H3,(H,29,30)/t18-,19?,21-,22-,23+,25+/m0/s1
InChIKeyNEWXYLDEBMRHBG-BJZDRENHSA-N
XLogP2.93
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate (CID 101183851) is methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate?
The InChIKey is NEWXYLDEBMRHBG-BJZDRENHSA-N. The full InChI is InChI=1S/C27H36N2O8/c1-26(2)34-21-19(33-25-23(22(21)35-26)36-27(3,4)37-25)11-8-12-20(30)29-18(24(31)32-5)13-15-14-28-17-10-7-6-9-16(15)17/h6-7,9-10,14,18-19,21-23,25,28H,8,11-13H2,1-5H3,(H,29,30)/t18-,19?,21-,22-,23+,25+/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate has a molecular weight of 516.59 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[4-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoylamino]propanoate is sourced from PubChem (CID 101183851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).