(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C50H52N8O4 — CID 58768842

About (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768842) has the molecular formula C50H52N8O4 and a molecular weight of 829.02 g/mol. Its IUPAC name is (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 58768842
• Molecular Formula: C50H52N8O4
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.41
• IUPAC Name: (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CCCc1c(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cnn(-c5ccccc5)c4CCC)cc3)cc2)cnn1-c1ccccc1
• InChI: InChI=1S/C50H52N8O4/c1-3-13-43-41(33-51-57(43)39-15-7-5-8-16-39)49(61)55-31-11-19-45(55)47(59)53-37-27-23-35(24-28-37)21-22-36-25-29-38(30-26-36)54-48(60)46-20-12-32-56(46)50(62)42-34-52-58(44(42)14-4-2)40-17-9-6-10-18-40/h5-10,15-18,21-30,33-34,45-46H,3-4,11-14,19-20,31-32H2,1-2H3,(H,53,59)(H,54,60)/b22-21+/t45-,46-/m0/s1
• InChIKey: NSGMEILYTMLCRX-LEXDYAITSA-N
• XLogP: 8.62
• TPSA: 134.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.02
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768842) is (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is CCCc1c(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cnn(-c5ccccc5)c4CCC)cc3)cc2)cnn1-c1ccccc1.

What is the InChIKey of (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is NSGMEILYTMLCRX-LEXDYAITSA-N. The full InChI is InChI=1S/C50H52N8O4/c1-3-13-43-41(33-51-57(43)39-15-7-5-8-16-39)49(61)55-31-11-19-45(55)47(59)53-37-27-23-35(24-28-37)21-22-36-25-29-38(30-26-36)54-48(60)46-20-12-32-56(46)50(62)42-34-52-58(44(42)14-4-2)40-17-9-6-10-18-40/h5-10,15-18,21-30,33-34,45-46H,3-4,11-14,19-20,31-32H2,1-2H3,(H,53,59)(H,54,60)/b22-21+/t45-,46-/m0/s1.

What are the key properties of (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 829.02 g/mol, XLogP of 8.62, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).