dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate

C29H36N2O7 — CID 67580591

About dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate

dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate (PubChem CID 67580591) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
• PubChem CID: 67580591
• Molecular Formula: C29H36N2O7
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.25
• IUPAC Name: dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H36N2O7/c1-29(2,3)38-28(35)31-18-10-15-24(31)26(33)30-23(27(34)37-20-22-13-8-5-9-14-22)16-17-25(32)36-19-21-11-6-4-7-12-21/h4-9,11-14,23-24H,10,15-20H2,1-3H3,(H,30,33)/t23-,24-/m0/s1
• InChIKey: BYHNSLDHTCVYTI-ZEQRLZLVSA-N
• XLogP: 4.14
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate?

The IUPAC name of dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate (CID 67580591) is dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate.

What is the SMILES notation for dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate?

The canonical SMILES for dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate?

The InChIKey is BYHNSLDHTCVYTI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-29(2,3)38-28(35)31-18-10-15-24(31)26(33)30-23(27(34)37-20-22-13-8-5-9-14-22)16-17-25(32)36-19-21-11-6-4-7-12-21/h4-9,11-14,23-24H,10,15-20H2,1-3H3,(H,30,33)/t23-,24-/m0/s1.

What are the key properties of dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate?

dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate has a molecular weight of 524.61 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 67580591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).