[4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

C65H81N11O12 — CID 176621812

About [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

[4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 176621812) has the molecular formula C65H81N11O12 and a molecular weight of 1208.43 g/mol. Its IUPAC name is [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
• PubChem CID: 176621812
• Molecular Formula: C65H81N11O12
• Molecular Weight: 1208.43 g/mol
• Exact Mass: 1207.61
• IUPAC Name: [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N(CCOCCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C(=O)OCc5ccc(OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)cc5)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C65H81N11O12/c1-8-50-62(82)73(6)52-35-67-64(72-57(52)76(50)45-16-9-10-17-45)69-49-28-21-42(34-53(49)85-7)58(78)68-43-22-24-44(25-23-43)74(65(84)87-37-40-19-26-46(27-20-40)88-63(83)56(39(4)5)71-60(80)55(66)38(2)3)31-33-86-32-12-11-14-41-15-13-18-47-48(41)36-75(61(47)81)51-29-30-54(77)70-59(51)79/h13,15,18-21,26-28,34-35,38-39,43-45,50-51,55-56H,8-10,12,16-17,22-25,29-33,36-37,66H2,1-7H3,(H,68,78)(H,71,80)(H,67,69,72)(H,70,77,79)/t43?,44?,50-,51?,55+,56+/m1/s1
• InChIKey: CJGHPWYNRFDODJ-RRDJXTSISA-N
• XLogP: 6.66
• TPSA: 286.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.43
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

The IUPAC name of [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (CID 176621812) is [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

The canonical SMILES for [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N(CCOCCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C(=O)OCc5ccc(OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)cc5)CC4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

The InChIKey is CJGHPWYNRFDODJ-RRDJXTSISA-N. The full InChI is InChI=1S/C65H81N11O12/c1-8-50-62(82)73(6)52-35-67-64(72-57(52)76(50)45-16-9-10-17-45)69-49-28-21-42(34-53(49)85-7)58(78)68-43-22-24-44(25-23-43)74(65(84)87-37-40-19-26-46(27-20-40)88-63(83)56(39(4)5)71-60(80)55(66)38(2)3)31-33-86-32-12-11-14-41-15-13-18-47-48(41)36-75(61(47)81)51-29-30-54(77)70-59(51)79/h13,15,18-21,26-28,34-35,38-39,43-45,50-51,55-56H,8-10,12,16-17,22-25,29-33,36-37,66H2,1-7H3,(H,68,78)(H,71,80)(H,67,69,72)(H,70,77,79)/t43?,44?,50-,51?,55+,56+/m1/s1.

What are the key properties of [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?

[4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 1208.43 g/mol, XLogP of 6.66, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]cyclohexyl]-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamoyl]oxymethyl]phenyl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 176621812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).