(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

C52H58N8O6 — CID 71728001

About (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71728001) has the molecular formula C52H58N8O6 and a molecular weight of 891.09 g/mol. Its IUPAC name is (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 71728001
• Molecular Formula: C52H58N8O6
• Molecular Weight: 891.09 g/mol
• Exact Mass: 890.45
• IUPAC Name: (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCN(C(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(c4ccccc4)N4CCN(C(C)=O)CC4)cc3)cc2)c2ccccc2)CC1
• InChI: InChI=1S/C52H58N8O6/c1-37(61)55-29-33-57(34-30-55)47(41-11-5-3-6-12-41)51(65)59-27-9-15-45(59)49(63)53-43-23-19-39(20-24-43)17-18-40-21-25-44(26-22-40)54-50(64)46-16-10-28-60(46)52(66)48(42-13-7-4-8-14-42)58-35-31-56(32-36-58)38(2)62/h3-8,11-14,19-26,45-48H,9-10,15-16,27-36H2,1-2H3,(H,53,63)(H,54,64)/t45-,46-,47?,48?/m0/s1
• InChIKey: HYXTYTMNABUXDX-QCSGVJIWSA-N
• XLogP: 4.76
• TPSA: 145.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	891.09
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (CID 71728001) is (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is CC(=O)N1CCN(C(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(c4ccccc4)N4CCN(C(C)=O)CC4)cc3)cc2)c2ccccc2)CC1.

What is the InChIKey of (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is HYXTYTMNABUXDX-QCSGVJIWSA-N. The full InChI is InChI=1S/C52H58N8O6/c1-37(61)55-29-33-57(34-30-55)47(41-11-5-3-6-12-41)51(65)59-27-9-15-45(59)49(63)53-43-23-19-39(20-24-43)17-18-40-21-25-44(26-22-40)54-50(64)46-16-10-28-60(46)52(66)48(42-13-7-4-8-14-42)58-35-31-56(32-36-58)38(2)62/h3-8,11-14,19-26,45-48H,9-10,15-16,27-36H2,1-2H3,(H,53,63)(H,54,64)/t45-,46-,47?,48?/m0/s1.

What are the key properties of (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 891.09 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-acetylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71728001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).