4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide

C50H49N9O8 — CID 164560527

IUPAC4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
InChIInChI=1S/C50H49N9O8/c60-43(18-6-4-2-1-3-5-9-25-51-45(62)29-67-41-17-11-15-36-46(41)50(66)59(49(36)65)40-23-24-44(61)58-48(40)64)56-32-21-19-31(20-22-32)47(63)57-34-13-10-12-33(26-34)55-42-27-39(53-30-54-42)37-28-52-38-16-8-7-14-35(37)38/h7-8,10-17,19-22,26-28,30,40,52H,1-6,9,18,23-25,29H2,(H,51,62)(H,56,60)(H,57,63)(H,53,54,55)(H,58,61,64)
InChIKeyNTWSWCKUKINHCE-UHFFFAOYSA-N
MW904.00 g/mol
LogP7.28
Rot. Bonds20

About 4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide

4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 164560527) has the molecular formula C50H49N9O8 and a molecular weight of 904.00 g/mol. Its IUPAC name is 4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID164560527
Molecular FormulaC50H49N9O8
Molecular Weight904.00 g/mol
Exact Mass903.37
IUPAC Name4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
InChIInChI=1S/C50H49N9O8/c60-43(18-6-4-2-1-3-5-9-25-51-45(62)29-67-41-17-11-15-36-46(41)50(66)59(49(36)65)40-23-24-44(61)58-48(40)64)56-32-21-19-31(20-22-32)47(63)57-34-13-10-12-33(26-34)55-42-27-39(53-30-54-42)37-28-52-38-16-8-7-14-35(37)38/h7-8,10-17,19-22,26-28,30,40,52H,1-6,9,18,23-25,29H2,(H,51,62)(H,56,60)(H,57,63)(H,53,54,55)(H,58,61,64)
InChIKeyNTWSWCKUKINHCE-UHFFFAOYSA-N
XLogP7.28
TPSA233.68 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500904.00
LogP ≤ 57.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide (CID 164560527) is 4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide is O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1.
What is the InChIKey of 4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is NTWSWCKUKINHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N9O8/c60-43(18-6-4-2-1-3-5-9-25-51-45(62)29-67-41-17-11-15-36-46(41)50(66)59(49(36)65)40-23-24-44(61)58-48(40)64)56-32-21-19-31(20-22-32)47(63)57-34-13-10-12-33(26-34)55-42-27-39(53-30-54-42)37-28-52-38-16-8-7-14-35(37)38/h7-8,10-17,19-22,26-28,30,40,52H,1-6,9,18,23-25,29H2,(H,51,62)(H,56,60)(H,57,63)(H,53,54,55)(H,58,61,64).
What are the key properties of 4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 904.00 g/mol, XLogP of 7.28, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanoylamino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 164560527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).