N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C33H41ClFN5O4 — CID 10100486

About N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10100486) has the molecular formula C33H41ClFN5O4 and a molecular weight of 626.17 g/mol. Its IUPAC name is N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 10100486
• Molecular Formula: C33H41ClFN5O4
• Molecular Weight: 626.17 g/mol
• Exact Mass: 625.28
• IUPAC Name: N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(Cc1ccc(Cl)cc1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C2CCCN2)[C@@H](CCC=O)C1
• InChI: InChI=1S/C33H41ClFN5O4/c1-2-15-37-32(43)30(21-24-7-11-25(34)12-8-24)39-17-18-40(27(22-39)5-4-19-41)33(44)29(20-23-9-13-26(35)14-10-23)38-31(42)28-6-3-16-36-28/h2,7-14,19,27-30,36H,1,3-6,15-18,20-22H2,(H,37,43)(H,38,42)/t27-,28?,29?,30?/m0/s1
• InChIKey: KNACHMOQXBATLP-OWWKZFRZSA-N
• XLogP: 2.66
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.17
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 10100486) is N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(Cc1ccc(Cl)cc1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C2CCCN2)[C@@H](CCC=O)C1.

What is the InChIKey of N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KNACHMOQXBATLP-OWWKZFRZSA-N. The full InChI is InChI=1S/C33H41ClFN5O4/c1-2-15-37-32(43)30(21-24-7-11-25(34)12-8-24)39-17-18-40(27(22-39)5-4-19-41)33(44)29(20-23-9-13-26(35)14-10-23)38-31(42)28-6-3-16-36-28/h2,7-14,19,27-30,36H,1,3-6,15-18,20-22H2,(H,37,43)(H,38,42)/t27-,28?,29?,30?/m0/s1.

What are the key properties of N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 626.17 g/mol, XLogP of 2.66, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10100486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).