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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Related Compounds

Netarsudil
CID 66599893
S9947
CID 656730
Methyl 3-isoquinolinecarboxylate
CID 725374
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
5-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]pentanedioate
CID 164618874
methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 164627021
4-(Isoquinolin-1-Yl)-N-[2-(Morpholin-4-Yl)ethyl]benzamide
CID 57383478
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 10895039
(4S,7S,11aS)-benzyl 4-(((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)carbamoyl)-7-(isoquinoline-1-carboxamido)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-2(6H)-carboxylate
CID 11635889
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-isonicotinamide
CID 11729761
2-(Naphthalen-1-ylamino)-2-oxoethyl pyridine-2-carboxylate
CID 900761
[2-Oxo-2-(propan-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2427239

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).