dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate

C29H39N3O5 — CID 57059748

IUPACdibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate
SMILESCCCN1CCC(C(=O)OCc2ccccc2)[C@]1(C(=O)OCc1ccccc1)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C29H39N3O5/c1-2-18-32-19-16-24(27(34)36-20-22-11-5-3-6-12-22)29(32,26(33)25(31)15-9-10-17-30)28(35)37-21-23-13-7-4-8-14-23/h3-8,11-14,24-25H,2,9-10,15-21,30-31H2,1H3/t24?,25-,29+/m0/s1
InChIKeyNAJDHKZQRGOPDV-ZZEMQPTCSA-N
MW509.65 g/mol
LogP2.97
Rot. Bonds14

About dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate

dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate (PubChem CID 57059748) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate
PubChem CID57059748
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Namedibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate
SMILESCCCN1CCC(C(=O)OCc2ccccc2)[C@]1(C(=O)OCc1ccccc1)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C29H39N3O5/c1-2-18-32-19-16-24(27(34)36-20-22-11-5-3-6-12-22)29(32,26(33)25(31)15-9-10-17-30)28(35)37-21-23-13-7-4-8-14-23/h3-8,11-14,24-25H,2,9-10,15-21,30-31H2,1H3/t24?,25-,29+/m0/s1
InChIKeyNAJDHKZQRGOPDV-ZZEMQPTCSA-N
XLogP2.97
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate?
The IUPAC name of dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate (CID 57059748) is dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate?
The canonical SMILES for dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate is CCCN1CCC(C(=O)OCc2ccccc2)[C@]1(C(=O)OCc1ccccc1)C(=O)[C@@H](N)CCCCN.
What is the InChIKey of dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate?
The InChIKey is NAJDHKZQRGOPDV-ZZEMQPTCSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-2-18-32-19-16-24(27(34)36-20-22-11-5-3-6-12-22)29(32,26(33)25(31)15-9-10-17-30)28(35)37-21-23-13-7-4-8-14-23/h3-8,11-14,24-25H,2,9-10,15-21,30-31H2,1H3/t24?,25-,29+/m0/s1.
What are the key properties of dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate?
dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate has a molecular weight of 509.65 g/mol, XLogP of 2.97, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-[(2S)-2,6-diaminohexanoyl]-1-propylpyrrolidine-2,3-dicarboxylate is sourced from PubChem (CID 57059748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).