benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C34H39N5O5 — CID 143367124

About benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 143367124) has the molecular formula C34H39N5O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 143367124
• Molecular Formula: C34H39N5O5
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.30
• IUPAC Name: benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)N(CC(=O)Nc1ccc(/C=C\c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1)C[C@@H](C)N
• InChI: InChI=1S/C34H39N5O5/c1-24(35)21-38(25(2)40)22-32(41)36-29-16-12-26(13-17-29)10-11-27-14-18-30(19-15-27)37-33(42)31-9-6-20-39(31)34(43)44-23-28-7-4-3-5-8-28/h3-5,7-8,10-19,24,31H,6,9,20-23,35H2,1-2H3,(H,36,41)(H,37,42)/b11-10-/t24-,31+/m1/s1
• InChIKey: NIEULZGARBWDSF-WWWFLUETSA-N
• XLogP: 4.73
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 143367124) is benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(=O)N(CC(=O)Nc1ccc(/C=C\c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1)C[C@@H](C)N.

What is the InChIKey of benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is NIEULZGARBWDSF-WWWFLUETSA-N. The full InChI is InChI=1S/C34H39N5O5/c1-24(35)21-38(25(2)40)22-32(41)36-29-16-12-26(13-17-29)10-11-27-14-18-30(19-15-27)37-33(42)31-9-6-20-39(31)34(43)44-23-28-7-4-3-5-8-28/h3-5,7-8,10-19,24,31H,6,9,20-23,35H2,1-2H3,(H,36,41)(H,37,42)/b11-10-/t24-,31+/m1/s1.

What are the key properties of benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[4-[(Z)-2-[4-[[2-[acetyl-[(2R)-2-aminopropyl]amino]acetyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143367124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).