(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C42H40N6O4 — CID 166626266

IUPAC(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCN1C(=O)[C@H](Cc2c[nH]c3ccc([C@]45C[C@H]6C(=O)N(C)[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)cc23)NC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C42H40N6O4/c1-46-34(19-25-11-5-3-6-12-25)37(49)44-33(38(46)50)21-27-24-43-31-18-17-28(22-29(27)31)42-23-36-39(51)47(2)35(20-26-13-7-4-8-14-26)40(52)48(36)41(42)45-32-16-10-9-15-30(32)42/h3-18,22,24,33-36,41,43,45H,19-21,23H2,1-2H3,(H,44,49)/t33-,34+,35+,36-,41+,42-/m0/s1
InChIKeyGDVBYLCTHPBZFZ-UAYVYMFMSA-N
MW692.82 g/mol
LogP4.00
Rot. Bonds7

About (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 166626266) has the molecular formula C42H40N6O4 and a molecular weight of 692.82 g/mol. Its IUPAC name is (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID166626266
Molecular FormulaC42H40N6O4
Molecular Weight692.82 g/mol
Exact Mass692.31
IUPAC Name(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCN1C(=O)[C@H](Cc2c[nH]c3ccc([C@]45C[C@H]6C(=O)N(C)[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)cc23)NC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C42H40N6O4/c1-46-34(19-25-11-5-3-6-12-25)37(49)44-33(38(46)50)21-27-24-43-31-18-17-28(22-29(27)31)42-23-36-39(51)47(2)35(20-26-13-7-4-8-14-26)40(52)48(36)41(42)45-32-16-10-9-15-30(32)42/h3-18,22,24,33-36,41,43,45H,19-21,23H2,1-2H3,(H,44,49)/t33-,34+,35+,36-,41+,42-/m0/s1
InChIKeyGDVBYLCTHPBZFZ-UAYVYMFMSA-N
XLogP4.00
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.82
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 166626266) is (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CN1C(=O)[C@H](Cc2c[nH]c3ccc([C@]45C[C@H]6C(=O)N(C)[C@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)cc23)NC(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is GDVBYLCTHPBZFZ-UAYVYMFMSA-N. The full InChI is InChI=1S/C42H40N6O4/c1-46-34(19-25-11-5-3-6-12-25)37(49)44-33(38(46)50)21-27-24-43-31-18-17-28(22-29(27)31)42-23-36-39(51)47(2)35(20-26-13-7-4-8-14-26)40(52)48(36)41(42)45-32-16-10-9-15-30(32)42/h3-18,22,24,33-36,41,43,45H,19-21,23H2,1-2H3,(H,44,49)/t33-,34+,35+,36-,41+,42-/m0/s1.
What are the key properties of (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 692.82 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 166626266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).