N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide

C49H64N12O5S — CID 172513936

About N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide (PubChem CID 172513936) has the molecular formula C49H64N12O5S and a molecular weight of 933.20 g/mol. Its IUPAC name is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide
• PubChem CID: 172513936
• Molecular Formula: C49H64N12O5S
• Molecular Weight: 933.20 g/mol
• Exact Mass: 932.48
• IUPAC Name: N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide
• SMILES: [H]/N=C(/C=C\C(=N\[H])N1CCN(CCCCCCCCC(=O)Nc2cccc(Sc3cnc(N4CCC(C)(N)CC4)cn3)c2)C[C@H]1C)C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C49H64N12O5S/c1-33-31-58(21-8-6-4-3-5-7-12-43(62)56-36-10-9-11-37(27-36)67-45-30-53-42(29-54-45)59-22-19-49(2,52)20-23-59)24-25-60(33)41(51)17-15-39(50)46(64)55-28-34-13-14-38-35(26-34)32-61(48(38)66)40-16-18-44(63)57-47(40)65/h9-11,13-15,17,26-27,29-30,33,40,50-51H,3-8,12,16,18-25,28,31-32,52H2,1-2H3,(H,55,64)(H,56,62)(H,57,63,65)/b17-15-,50-39-,51-41-/t33-,40?/m1/s1
• InChIKey: OVBRIVNHFVBKNP-WYPBRPIRSA-N
• XLogP: 5.25
• TPSA: 233.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	933.20
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide?

The IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide (CID 172513936) is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide.

What is the SMILES notation for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide?

The canonical SMILES for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide is [H]/N=C(/C=C\C(=N\[H])N1CCN(CCCCCCCCC(=O)Nc2cccc(Sc3cnc(N4CCC(C)(N)CC4)cn3)c2)C[C@H]1C)C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide?

The InChIKey is OVBRIVNHFVBKNP-WYPBRPIRSA-N. The full InChI is InChI=1S/C49H64N12O5S/c1-33-31-58(21-8-6-4-3-5-7-12-43(62)56-36-10-9-11-37(27-36)67-45-30-53-42(29-54-45)59-22-19-49(2,52)20-23-59)24-25-60(33)41(51)17-15-39(50)46(64)55-28-34-13-14-38-35(26-34)32-61(48(38)66)40-16-18-44(63)57-47(40)65/h9-11,13-15,17,26-27,29-30,33,40,50-51H,3-8,12,16,18-25,28,31-32,52H2,1-2H3,(H,55,64)(H,56,62)(H,57,63,65)/b17-15-,50-39-,51-41-/t33-,40?/m1/s1.

What are the key properties of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide?

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide has a molecular weight of 933.20 g/mol, XLogP of 5.25, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[(3R)-4-[(Z)-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-4-imino-5-oxopent-2-enimidoyl]-3-methylpiperazin-1-yl]nonanamide is sourced from PubChem (CID 172513936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).