benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate

C23H25N3O3 — CID 53230950

IUPACbenzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate
SMILESNCCCC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O3/c24-13-7-6-12-20(23(28)29-16-17-8-2-1-3-9-17)26-22(27)21-14-18-10-4-5-11-19(18)15-25-21/h1-5,8-11,14-15,20H,6-7,12-13,16,24H2,(H,26,27)/t20-/m0/s1
InChIKeyYNHRQJHRPGOFEZ-FQEVSTJZSA-N
MW391.47 g/mol
LogP3.21
Rot. Bonds9

About benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate

benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate (PubChem CID 53230950) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate
PubChem CID53230950
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namebenzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate
SMILESNCCCC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O3/c24-13-7-6-12-20(23(28)29-16-17-8-2-1-3-9-17)26-22(27)21-14-18-10-4-5-11-19(18)15-25-21/h1-5,8-11,14-15,20H,6-7,12-13,16,24H2,(H,26,27)/t20-/m0/s1
InChIKeyYNHRQJHRPGOFEZ-FQEVSTJZSA-N
XLogP3.21
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate?
The IUPAC name of benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate (CID 53230950) is benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate.
What is the SMILES notation for benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate?
The canonical SMILES for benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate is NCCCC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate?
The InChIKey is YNHRQJHRPGOFEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O3/c24-13-7-6-12-20(23(28)29-16-17-8-2-1-3-9-17)26-22(27)21-14-18-10-4-5-11-19(18)15-25-21/h1-5,8-11,14-15,20H,6-7,12-13,16,24H2,(H,26,27)/t20-/m0/s1.
What are the key properties of benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate?
benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate has a molecular weight of 391.47 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-amino-2-(isoquinoline-3-carbonylamino)hexanoate is sourced from PubChem (CID 53230950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).