2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate

C56H64N12O8S2 — CID 176621849

About 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate

2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate (PubChem CID 176621849) has the molecular formula C56H64N12O8S2 and a molecular weight of 1097.34 g/mol. Its IUPAC name is 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate
• PubChem CID: 176621849
• Molecular Formula: C56H64N12O8S2
• Molecular Weight: 1097.34 g/mol
• Exact Mass: 1096.44
• IUPAC Name: 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4cn(C5CCC(N(CCOCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)C(=O)OCCSSc6ccccn6)CC5)nn4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C56H64N12O8S2/c1-4-45-54(72)64(2)47-33-58-55(61-51(47)68(45)40-14-5-6-15-40)59-43-23-18-37(32-48(43)74-3)44-35-67(63-62-44)39-21-19-38(20-22-39)65(56(73)76-30-31-77-78-50-17-7-9-26-57-50)27-29-75-28-10-8-12-36-13-11-16-41-42(36)34-66(53(41)71)46-24-25-49(69)60-52(46)70/h7,9,11,13,16-18,23,26,32-33,35,38-40,45-46H,4-6,10,14-15,19-22,24-25,27-31,34H2,1-3H3,(H,58,59,61)(H,60,69,70)/t38?,39?,45-,46?/m1/s1
• InChIKey: VSVIKSKKIOVQQB-TWKXVFJASA-N
• XLogP: 7.97
• TPSA: 219.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.34
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate?

The IUPAC name of 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate (CID 176621849) is 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate.

What is the SMILES notation for 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate?

The canonical SMILES for 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4cn(C5CCC(N(CCOCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)C(=O)OCCSSc6ccccn6)CC5)nn4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate?

The InChIKey is VSVIKSKKIOVQQB-TWKXVFJASA-N. The full InChI is InChI=1S/C56H64N12O8S2/c1-4-45-54(72)64(2)47-33-58-55(61-51(47)68(45)40-14-5-6-15-40)59-43-23-18-37(32-48(43)74-3)44-35-67(63-62-44)39-21-19-38(20-22-39)65(56(73)76-30-31-77-78-50-17-7-9-26-57-50)27-29-75-28-10-8-12-36-13-11-16-41-42(36)34-66(53(41)71)46-24-25-49(69)60-52(46)70/h7,9,11,13,16-18,23,26,32-33,35,38-40,45-46H,4-6,10,14-15,19-22,24-25,27-31,34H2,1-3H3,(H,58,59,61)(H,60,69,70)/t38?,39?,45-,46?/m1/s1.

What are the key properties of 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate?

2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate has a molecular weight of 1097.34 g/mol, XLogP of 7.97, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyridin-2-yldisulfanyl)ethyl N-[4-[4-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]triazol-1-yl]cyclohexyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate is sourced from PubChem (CID 176621849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).