(3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione

C40H36N6O4 — CID 146684305

IUPAC(3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione
SMILESO=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c(-c2cccc3c(C[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC4=O)c[nH]c23)[nH]c2ccccc12
InChIInChI=1S/C40H36N6O4/c47-37-31(18-23-10-3-1-4-11-23)43-39(49)33(45-37)20-25-22-41-35-26(25)15-9-16-28(35)36-29(27-14-7-8-17-30(27)42-36)21-34-40(50)44-32(38(48)46-34)19-24-12-5-2-6-13-24/h1-17,22,31-34,41-42H,18-21H2,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t31-,32-,33+,34+/m1/s1
InChIKeyFOUCSSDISKIFNZ-WZJLIZBTSA-N
MW664.77 g/mol
LogP3.85
Rot. Bonds9

About (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione

(3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione (PubChem CID 146684305) has the molecular formula C40H36N6O4 and a molecular weight of 664.77 g/mol. Its IUPAC name is (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione
PubChem CID146684305
Molecular FormulaC40H36N6O4
Molecular Weight664.77 g/mol
Exact Mass664.28
IUPAC Name(3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione
SMILESO=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c(-c2cccc3c(C[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC4=O)c[nH]c23)[nH]c2ccccc12
InChIInChI=1S/C40H36N6O4/c47-37-31(18-23-10-3-1-4-11-23)43-39(49)33(45-37)20-25-22-41-35-26(25)15-9-16-28(35)36-29(27-14-7-8-17-30(27)42-36)21-34-40(50)44-32(38(48)46-34)19-24-12-5-2-6-13-24/h1-17,22,31-34,41-42H,18-21H2,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t31-,32-,33+,34+/m1/s1
InChIKeyFOUCSSDISKIFNZ-WZJLIZBTSA-N
XLogP3.85
TPSA147.98 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione?
The IUPAC name of (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione (CID 146684305) is (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione is O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c(-c2cccc3c(C[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC4=O)c[nH]c23)[nH]c2ccccc12.
What is the InChIKey of (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione?
The InChIKey is FOUCSSDISKIFNZ-WZJLIZBTSA-N. The full InChI is InChI=1S/C40H36N6O4/c47-37-31(18-23-10-3-1-4-11-23)43-39(49)33(45-37)20-25-22-41-35-26(25)15-9-16-28(35)36-29(27-14-7-8-17-30(27)42-36)21-34-40(50)44-32(38(48)46-34)19-24-12-5-2-6-13-24/h1-17,22,31-34,41-42H,18-21H2,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t31-,32-,33+,34+/m1/s1.
What are the key properties of (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione?
(3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione has a molecular weight of 664.77 g/mol, XLogP of 3.85, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-benzyl-6-[[7-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146684305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).