4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide

C43H51N9O9 — CID 121424079

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C43H51N9O9/c1-4-29-41(58)50(2)31-23-46-43(49-37(31)51(29)26-12-7-8-13-26)47-28-17-16-25(22-33(28)60-3)38(55)45-21-10-6-5-9-20-44-35(54)24-61-32-15-11-14-27-36(32)42(59)52(40(27)57)30-18-19-34(53)48-39(30)56/h11,14-17,22-23,26,29-30H,4-10,12-13,18-21,24H2,1-3H3,(H,44,54)(H,45,55)(H,46,47,49)(H,48,53,56)/t29-,30?/m1/s1
InChIKeyPEAFNQVFNPFMJQ-IDCGIGBZSA-N
MW837.93 g/mol
LogP3.62
Rot. Bonds17

About 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide (PubChem CID 121424079) has the molecular formula C43H51N9O9 and a molecular weight of 837.93 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide
PubChem CID121424079
Molecular FormulaC43H51N9O9
Molecular Weight837.93 g/mol
Exact Mass837.38
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C43H51N9O9/c1-4-29-41(58)50(2)31-23-46-43(49-37(31)51(29)26-12-7-8-13-26)47-28-17-16-25(22-33(28)60-3)38(55)45-21-10-6-5-9-20-44-35(54)24-61-32-15-11-14-27-36(32)42(59)52(40(27)57)30-18-19-34(53)48-39(30)56/h11,14-17,22-23,26,29-30H,4-10,12-13,18-21,24H2,1-3H3,(H,44,54)(H,45,55)(H,46,47,49)(H,48,53,56)/t29-,30?/m1/s1
InChIKeyPEAFNQVFNPFMJQ-IDCGIGBZSA-N
XLogP3.62
TPSA221.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.93
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide (CID 121424079) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide?
The InChIKey is PEAFNQVFNPFMJQ-IDCGIGBZSA-N. The full InChI is InChI=1S/C43H51N9O9/c1-4-29-41(58)50(2)31-23-46-43(49-37(31)51(29)26-12-7-8-13-26)47-28-17-16-25(22-33(28)60-3)38(55)45-21-10-6-5-9-20-44-35(54)24-61-32-15-11-14-27-36(32)42(59)52(40(27)57)30-18-19-34(53)48-39(30)56/h11,14-17,22-23,26,29-30H,4-10,12-13,18-21,24H2,1-3H3,(H,44,54)(H,45,55)(H,46,47,49)(H,48,53,56)/t29-,30?/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide has a molecular weight of 837.93 g/mol, XLogP of 3.62, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-methoxybenzamide is sourced from PubChem (CID 121424079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).