dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate

C28H24N2O5 — CID 53231048

IUPACdibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate
SMILESO=C(C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H24N2O5/c31-26(34-18-20-9-3-1-4-10-20)16-25(28(33)35-19-21-11-5-2-6-12-21)30-27(32)24-15-22-13-7-8-14-23(22)17-29-24/h1-15,17,25H,16,18-19H2,(H,30,32)/t25-/m0/s1
InChIKeyDQPXNKNWHCMEGR-VWLOTQADSA-N
MW468.51 g/mol
LogP4.21
Rot. Bonds9

About dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate

dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate (PubChem CID 53231048) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate
PubChem CID53231048
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Namedibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate
SMILESO=C(C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H24N2O5/c31-26(34-18-20-9-3-1-4-10-20)16-25(28(33)35-19-21-11-5-2-6-12-21)30-27(32)24-15-22-13-7-8-14-23(22)17-29-24/h1-15,17,25H,16,18-19H2,(H,30,32)/t25-/m0/s1
InChIKeyDQPXNKNWHCMEGR-VWLOTQADSA-N
XLogP4.21
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate?
The IUPAC name of dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate (CID 53231048) is dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate.
What is the SMILES notation for dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate?
The canonical SMILES for dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate is O=C(C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate?
The InChIKey is DQPXNKNWHCMEGR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24N2O5/c31-26(34-18-20-9-3-1-4-10-20)16-25(28(33)35-19-21-11-5-2-6-12-21)30-27(32)24-15-22-13-7-8-14-23(22)17-29-24/h1-15,17,25H,16,18-19H2,(H,30,32)/t25-/m0/s1.
What are the key properties of dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate?
dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate has a molecular weight of 468.51 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-(isoquinoline-3-carbonylamino)butanedioate is sourced from PubChem (CID 53231048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).