dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

C49H47N5O7 — CID 57083502

IUPACdibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCN(C(=O)c1cc2[nH]ccc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1)C1CN2CCC1CC2
InChIInChI=1S/C49H47N5O7/c1-53(44-29-54-21-18-35(44)19-22-54)47(57)41-28-42-36(17-20-50-42)27-40(41)45(55)52-43(23-32-11-5-2-6-12-32)46(56)51-39-25-37(48(58)60-30-33-13-7-3-8-14-33)24-38(26-39)49(59)61-31-34-15-9-4-10-16-34/h2-17,20,24-28,35,43-44,50H,18-19,21-23,29-31H2,1H3,(H,51,56)(H,52,55)/t43-,44?/m0/s1
InChIKeyIYBJPQBURVGJSY-XASUVLGYSA-N
MW817.94 g/mol
LogP7.03
Rot. Bonds14

About dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 57083502) has the molecular formula C49H47N5O7 and a molecular weight of 817.94 g/mol. Its IUPAC name is dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
PubChem CID57083502
Molecular FormulaC49H47N5O7
Molecular Weight817.94 g/mol
Exact Mass817.35
IUPAC Namedibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESCN(C(=O)c1cc2[nH]ccc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1)C1CN2CCC1CC2
InChIInChI=1S/C49H47N5O7/c1-53(44-29-54-21-18-35(44)19-22-54)47(57)41-28-42-36(17-20-50-42)27-40(41)45(55)52-43(23-32-11-5-2-6-12-32)46(56)51-39-25-37(48(58)60-30-33-13-7-3-8-14-33)24-38(26-39)49(59)61-31-34-15-9-4-10-16-34/h2-17,20,24-28,35,43-44,50H,18-19,21-23,29-31H2,1H3,(H,51,56)(H,52,55)/t43-,44?/m0/s1
InChIKeyIYBJPQBURVGJSY-XASUVLGYSA-N
XLogP7.03
TPSA150.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.94
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 57083502) is dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is CN(C(=O)c1cc2[nH]ccc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1)C1CN2CCC1CC2.
What is the InChIKey of dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is IYBJPQBURVGJSY-XASUVLGYSA-N. The full InChI is InChI=1S/C49H47N5O7/c1-53(44-29-54-21-18-35(44)19-22-54)47(57)41-28-42-36(17-20-50-42)27-40(41)45(55)52-43(23-32-11-5-2-6-12-32)46(56)51-39-25-37(48(58)60-30-33-13-7-3-8-14-33)24-38(26-39)49(59)61-31-34-15-9-4-10-16-34/h2-17,20,24-28,35,43-44,50H,18-19,21-23,29-31H2,1H3,(H,51,56)(H,52,55)/t43-,44?/m0/s1.
What are the key properties of dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 817.94 g/mol, XLogP of 7.03, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 5-[[(2S)-2-[[6-[1-azabicyclo[2.2.2]octan-3-yl(methyl)carbamoyl]-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 57083502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).