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

C41H47N9O9 — CID 121424083

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C41H47N9O9/c1-4-27-39(56)48(2)29-21-44-41(47-35(29)49(27)24-10-5-6-11-24)45-26-15-14-23(20-31(26)58-3)36(53)43-19-8-7-18-42-33(52)22-59-30-13-9-12-25-34(30)40(57)50(38(25)55)28-16-17-32(51)46-37(28)54/h9,12-15,20-21,24,27-28H,4-8,10-11,16-19,22H2,1-3H3,(H,42,52)(H,43,53)(H,44,45,47)(H,46,51,54)/t27-,28?/m1/s1
InChIKeyIMDNKQXWGGVELD-QXPUDEPPSA-N
MW809.88 g/mol
LogP2.84
Rot. Bonds15

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide (PubChem CID 121424083) has the molecular formula C41H47N9O9 and a molecular weight of 809.88 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide
PubChem CID121424083
Molecular FormulaC41H47N9O9
Molecular Weight809.88 g/mol
Exact Mass809.35
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C41H47N9O9/c1-4-27-39(56)48(2)29-21-44-41(47-35(29)49(27)24-10-5-6-11-24)45-26-15-14-23(20-31(26)58-3)36(53)43-19-8-7-18-42-33(52)22-59-30-13-9-12-25-34(30)40(57)50(38(25)55)28-16-17-32(51)46-37(28)54/h9,12-15,20-21,24,27-28H,4-8,10-11,16-19,22H2,1-3H3,(H,42,52)(H,43,53)(H,44,45,47)(H,46,51,54)/t27-,28?/m1/s1
InChIKeyIMDNKQXWGGVELD-QXPUDEPPSA-N
XLogP2.84
TPSA221.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.88
LogP ≤ 52.84
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'}

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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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide (CID 121424083) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCNC(=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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
The InChIKey is IMDNKQXWGGVELD-QXPUDEPPSA-N. The full InChI is InChI=1S/C41H47N9O9/c1-4-27-39(56)48(2)29-21-44-41(47-35(29)49(27)24-10-5-6-11-24)45-26-15-14-23(20-31(26)58-3)36(53)43-19-8-7-18-42-33(52)22-59-30-13-9-12-25-34(30)40(57)50(38(25)55)28-16-17-32(51)46-37(28)54/h9,12-15,20-21,24,27-28H,4-8,10-11,16-19,22H2,1-3H3,(H,42,52)(H,43,53)(H,44,45,47)(H,46,51,54)/t27-,28?/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide has a molecular weight of 809.88 g/mol, XLogP of 2.84, 15 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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide is sourced from PubChem (CID 121424083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).