methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate

C54H52N6O10 — CID 146684304

IUPACmethyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate
SMILESCOC(=O)C(CC(Oc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC1=O)c1c(O)ccc(C(C)=O)c1-c1cccc2c(C[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC3=O)c[nH]c12)OC
InChIInChI=1S/C54H52N6O10/c1-29(61)33-21-22-43(62)47(46(33)36-19-12-18-34-32(28-55-48(34)36)25-41-51(65)56-39(49(63)58-41)23-30-13-6-4-7-14-30)44(27-45(68-2)54(67)69-3)70-53-37(35-17-10-11-20-38(35)60-53)26-42-52(66)57-40(50(64)59-42)24-31-15-8-5-9-16-31/h4-22,28,39-42,44-45,55,60,62H,23-27H2,1-3H3,(H,56,65)(H,57,66)(H,58,63)(H,59,64)/t39-,40-,41+,42+,44?,45?/m1/s1
InChIKeyQDQRECYOOWEDRI-AXMUHOEVSA-N
MW945.04 g/mol
LogP5.46
Rot. Bonds17

About methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate

methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate (PubChem CID 146684304) has the molecular formula C54H52N6O10 and a molecular weight of 945.04 g/mol. Its IUPAC name is methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate
PubChem CID146684304
Molecular FormulaC54H52N6O10
Molecular Weight945.04 g/mol
Exact Mass944.37
IUPAC Namemethyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate
SMILESCOC(=O)C(CC(Oc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC1=O)c1c(O)ccc(C(C)=O)c1-c1cccc2c(C[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC3=O)c[nH]c12)OC
InChIInChI=1S/C54H52N6O10/c1-29(61)33-21-22-43(62)47(46(33)36-19-12-18-34-32(28-55-48(34)36)25-41-51(65)56-39(49(63)58-41)23-30-13-6-4-7-14-30)44(27-45(68-2)54(67)69-3)70-53-37(35-17-10-11-20-38(35)60-53)26-42-52(66)57-40(50(64)59-42)24-31-15-8-5-9-16-31/h4-22,28,39-42,44-45,55,60,62H,23-27H2,1-3H3,(H,56,65)(H,57,66)(H,58,63)(H,59,64)/t39-,40-,41+,42+,44?,45?/m1/s1
InChIKeyQDQRECYOOWEDRI-AXMUHOEVSA-N
XLogP5.46
TPSA230.04 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.04
LogP ≤ 55.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate?
The IUPAC name of methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate (CID 146684304) is methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate.
What is the SMILES notation for methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate?
The canonical SMILES for methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate is COC(=O)C(CC(Oc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC1=O)c1c(O)ccc(C(C)=O)c1-c1cccc2c(C[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC3=O)c[nH]c12)OC.
What is the InChIKey of methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate?
The InChIKey is QDQRECYOOWEDRI-AXMUHOEVSA-N. The full InChI is InChI=1S/C54H52N6O10/c1-29(61)33-21-22-43(62)47(46(33)36-19-12-18-34-32(28-55-48(34)36)25-41-51(65)56-39(49(63)58-41)23-30-13-6-4-7-14-30)44(27-45(68-2)54(67)69-3)70-53-37(35-17-10-11-20-38(35)60-53)26-42-52(66)57-40(50(64)59-42)24-31-15-8-5-9-16-31/h4-22,28,39-42,44-45,55,60,62H,23-27H2,1-3H3,(H,56,65)(H,57,66)(H,58,63)(H,59,64)/t39-,40-,41+,42+,44?,45?/m1/s1.
What are the key properties of methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate?
methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate has a molecular weight of 945.04 g/mol, XLogP of 5.46, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate is sourced from PubChem (CID 146684304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).