[2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C56H51N5O10 — CID 11274602

IUPAC[2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccccc1-c1c2c(c(-c3ccccc3OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c3ccccc13)C(=O)NC2=O
InChIInChI=1S/C56H51N5O10/c1-55(2,3)70-53(66)59-41(27-31-29-57-39-23-13-9-17-33(31)39)51(64)68-43-25-15-11-21-37(43)45-35-19-7-8-20-36(35)46(48-47(45)49(62)61-50(48)63)38-22-12-16-26-44(38)69-52(65)42(60-54(67)71-56(4,5)6)28-32-30-58-40-24-14-10-18-34(32)40/h7-26,29-30,41-42,57-58H,27-28H2,1-6H3,(H,59,66)(H,60,67)(H,61,62,63)/t41-,42-/m0/s1
InChIKeyLFBSRPUIDDDIEH-COCZKOEFSA-N
MW954.05 g/mol
LogP10.10
Rot. Bonds12

About [2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11274602) has the molecular formula C56H51N5O10 and a molecular weight of 954.05 g/mol. Its IUPAC name is [2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11274602
Molecular FormulaC56H51N5O10
Molecular Weight954.05 g/mol
Exact Mass953.36
IUPAC Name[2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccccc1-c1c2c(c(-c3ccccc3OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c3ccccc13)C(=O)NC2=O
InChIInChI=1S/C56H51N5O10/c1-55(2,3)70-53(66)59-41(27-31-29-57-39-23-13-9-17-33(31)39)51(64)68-43-25-15-11-21-37(43)45-35-19-7-8-20-36(35)46(48-47(45)49(62)61-50(48)63)38-22-12-16-26-44(38)69-52(65)42(60-54(67)71-56(4,5)6)28-32-30-58-40-24-14-10-18-34(32)40/h7-26,29-30,41-42,57-58H,27-28H2,1-6H3,(H,59,66)(H,60,67)(H,61,62,63)/t41-,42-/m0/s1
InChIKeyLFBSRPUIDDDIEH-COCZKOEFSA-N
XLogP10.10
TPSA207.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.05
LogP ≤ 510.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

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CID 145974204
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CID 132906
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CID 44213082
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CID 163201795

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11274602) is [2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccccc1-c1c2c(c(-c3ccccc3OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)c3ccccc13)C(=O)NC2=O.
What is the InChIKey of [2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LFBSRPUIDDDIEH-COCZKOEFSA-N. The full InChI is InChI=1S/C56H51N5O10/c1-55(2,3)70-53(66)59-41(27-31-29-57-39-23-13-9-17-33(31)39)51(64)68-43-25-15-11-21-37(43)45-35-19-7-8-20-36(35)46(48-47(45)49(62)61-50(48)63)38-22-12-16-26-44(38)69-52(65)42(60-54(67)71-56(4,5)6)28-32-30-58-40-24-14-10-18-34(32)40/h7-26,29-30,41-42,57-58H,27-28H2,1-6H3,(H,59,66)(H,60,67)(H,61,62,63)/t41-,42-/m0/s1.
What are the key properties of [2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 954.05 g/mol, XLogP of 10.10, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]-1,3-dioxobenzo[f]isoindol-9-yl]phenyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11274602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).