dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate

C40H45N3O8 — CID 67061790

About dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate

dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate (PubChem CID 67061790) has the molecular formula C40H45N3O8 and a molecular weight of 695.81 g/mol. Its IUPAC name is dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate.

Molecular Properties

• Compound Name: dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate
• PubChem CID: 67061790
• Molecular Formula: C40H45N3O8
• Molecular Weight: 695.81 g/mol
• Exact Mass: 695.32
• IUPAC Name: dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate
• SMILES: C=CCC(C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CN(CC=C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C40H45N3O8/c1-3-15-33(38(46)49-27-30-16-8-5-9-17-30)25-34(39(47)50-28-31-18-10-6-11-19-31)41-37(45)35-22-14-24-43(35)36(44)26-42(23-4-2)40(48)51-29-32-20-12-7-13-21-32/h3-13,16-21,33-35H,1-2,14-15,22-29H2,(H,41,45)/t33?,34-,35+/m1/s1
• InChIKey: FKNHOMZOZSESRS-NZFROYLUSA-N
• XLogP: 5.36
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.81
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate?

The IUPAC name of dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate (CID 67061790) is dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate.

What is the SMILES notation for dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate?

The canonical SMILES for dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate is C=CCC(C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CN(CC=C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate?

The InChIKey is FKNHOMZOZSESRS-NZFROYLUSA-N. The full InChI is InChI=1S/C40H45N3O8/c1-3-15-33(38(46)49-27-30-16-8-5-9-17-30)25-34(39(47)50-28-31-18-10-6-11-19-31)41-37(45)35-22-14-24-43(35)36(44)26-42(23-4-2)40(48)51-29-32-20-12-7-13-21-32/h3-13,16-21,33-35H,1-2,14-15,22-29H2,(H,41,45)/t33?,34-,35+/m1/s1.

What are the key properties of dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate?

dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate has a molecular weight of 695.81 g/mol, XLogP of 5.36, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2R)-2-[[(2S)-1-[2-[phenylmethoxycarbonyl(prop-2-enyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate is sourced from PubChem (CID 67061790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).