N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide

About N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide

N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide (PubChem CID 166869035) has the molecular formula C44H56N10O9 and a molecular weight of 868.99 g/mol. Its IUPAC name is N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide.

Molecular Properties

Compound Name	N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
PubChem CID	166869035
Molecular Formula	C44H56N10O9
Molecular Weight	868.99 g/mol
Exact Mass	868.42
IUPAC Name	N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
SMILES	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCOCC(N)COCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1
InChI	InChI=1S/C44H56N10O9/c1-4-33-43(60)52(2)35-22-47-44(51-39(35)54(33)28-9-5-6-10-28)49-32-14-13-26(21-36(32)61-3)40(57)46-18-8-19-62-24-27(45)25-63-20-17-38(56)48-31-12-7-11-29-30(31)23-53(42(29)59)34-15-16-37(55)50-41(34)58/h7,11-14,21-22,27-28,33-34H,4-6,8-10,15-20,23-25,45H2,1-3H3,(H,46,57)(H,48,56)(H,47,49,51)(H,50,55,58)/t27?,33-,34?/m1/s1
InChIKey	UWOMMNQEJKBRQK-BTPCWYEBSA-N
XLogP	3.00
TPSA	239.75 Å²
H-Bond Donors	5
H-Bond Acceptors	14
Rotatable Bonds	19
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.99
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?

The IUPAC name of N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide (CID 166869035) is N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide.

What is the SMILES notation for N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?

The canonical SMILES for N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCOCC(N)COCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?

The InChIKey is UWOMMNQEJKBRQK-BTPCWYEBSA-N. The full InChI is InChI=1S/C44H56N10O9/c1-4-33-43(60)52(2)35-22-47-44(51-39(35)54(33)28-9-5-6-10-28)49-32-14-13-26(21-36(32)61-3)40(57)46-18-8-19-62-24-27(45)25-63-20-17-38(56)48-31-12-7-11-29-30(31)23-53(42(29)59)34-15-16-37(55)50-41(34)58/h7,11-14,21-22,27-28,33-34H,4-6,8-10,15-20,23-25,45H2,1-3H3,(H,46,57)(H,48,56)(H,47,49,51)(H,50,55,58)/t27?,33-,34?/m1/s1.

What are the key properties of N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?

N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide has a molecular weight of 868.99 g/mol, XLogP of 3.00, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide is sourced from PubChem (CID 166869035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).