dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate

C32H39N3O8 — CID 171346619

About dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate

dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate (PubChem CID 171346619) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate
• PubChem CID: 171346619
• Molecular Formula: C32H39N3O8
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.27
• IUPAC Name: dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H39N3O8/c1-20(2)16-23(33-31(40)43-32(3,4)5)27(36)34-17-24(34)28(37)35-25(29(38)41-18-21-12-8-6-9-13-21)26(35)30(39)42-19-22-14-10-7-11-15-22/h6-15,20,23-26H,16-19H2,1-5H3,(H,33,40)/t23-,24-,25-,26+,34?,35?/m0/s1
• InChIKey: KEMMYXYZFDGSMT-NGEBXWNVSA-N
• XLogP: 3.20
• TPSA: 131.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.20
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate?

The IUPAC name of dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate (CID 171346619) is dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate.

What is the SMILES notation for dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate?

The canonical SMILES for dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate?

The InChIKey is KEMMYXYZFDGSMT-NGEBXWNVSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-20(2)16-23(33-31(40)43-32(3,4)5)27(36)34-17-24(34)28(37)35-25(29(38)41-18-21-12-8-6-9-13-21)26(35)30(39)42-19-22-14-10-7-11-15-22/h6-15,20,23-26H,16-19H2,1-5H3,(H,33,40)/t23-,24-,25-,26+,34?,35?/m0/s1.

What are the key properties of dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate?

dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate has a molecular weight of 593.68 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S,3R)-1-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]aziridine-2-carbonyl]aziridine-2,3-dicarboxylate is sourced from PubChem (CID 171346619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).