methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate

C34H32N2O6 — CID 53348030

IUPACmethyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)c1cccc(C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C34H32N2O6/c1-41-33(39)23(15-25-19-35-29-12-5-3-10-27(25)29)17-31(37)21-8-7-9-22(14-21)32(38)18-24(34(40)42-2)16-26-20-36-30-13-6-4-11-28(26)30/h3-14,19-20,23-24,35-36H,15-18H2,1-2H3/t23-,24-/m1/s1
InChIKeyYXJPUPKSTJAJAT-DNQXCXABSA-N
MW564.64 g/mol
LogP5.86
Rot. Bonds12

About methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate

methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate (PubChem CID 53348030) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate
PubChem CID53348030
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Namemethyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)c1cccc(C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C34H32N2O6/c1-41-33(39)23(15-25-19-35-29-12-5-3-10-27(25)29)17-31(37)21-8-7-9-22(14-21)32(38)18-24(34(40)42-2)16-26-20-36-30-13-6-4-11-28(26)30/h3-14,19-20,23-24,35-36H,15-18H2,1-2H3/t23-,24-/m1/s1
InChIKeyYXJPUPKSTJAJAT-DNQXCXABSA-N
XLogP5.86
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate?
The IUPAC name of methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate (CID 53348030) is methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate is COC(=O)[C@@H](CC(=O)c1cccc(C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate?
The InChIKey is YXJPUPKSTJAJAT-DNQXCXABSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-41-33(39)23(15-25-19-35-29-12-5-3-10-27(25)29)17-31(37)21-8-7-9-22(14-21)32(38)18-24(34(40)42-2)16-26-20-36-30-13-6-4-11-28(26)30/h3-14,19-20,23-24,35-36H,15-18H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate?
methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate has a molecular weight of 564.64 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate is sourced from PubChem (CID 53348030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).