benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate

C23H20N4O3 — CID 53230949

IUPACbenzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1)c1cc2ccccc2cn1
InChIInChI=1S/C23H20N4O3/c28-22(20-10-17-8-4-5-9-18(17)12-25-20)27-21(11-19-13-24-15-26-19)23(29)30-14-16-6-2-1-3-7-16/h1-10,12-13,15,21H,11,14H2,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyPDLPFVMQMXAGIM-NRFANRHFSA-N
MW400.44 g/mol
LogP3.04
Rot. Bonds7

About benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate

benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate (PubChem CID 53230949) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate
PubChem CID53230949
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Namebenzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1)c1cc2ccccc2cn1
InChIInChI=1S/C23H20N4O3/c28-22(20-10-17-8-4-5-9-18(17)12-25-20)27-21(11-19-13-24-15-26-19)23(29)30-14-16-6-2-1-3-7-16/h1-10,12-13,15,21H,11,14H2,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyPDLPFVMQMXAGIM-NRFANRHFSA-N
XLogP3.04
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate
CID 24889491
methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 141093613
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 164773846
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
methyl (2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103874668
2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421786
2-[[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(naphthalen-2-ylmethyl)amino]acetic acid
CID 67411077
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate?
The IUPAC name of benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate (CID 53230949) is benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate.
What is the SMILES notation for benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate?
The canonical SMILES for benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1)c1cc2ccccc2cn1.
What is the InChIKey of benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate?
The InChIKey is PDLPFVMQMXAGIM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20N4O3/c28-22(20-10-17-8-4-5-9-18(17)12-25-20)27-21(11-19-13-24-15-26-19)23(29)30-14-16-6-2-1-3-7-16/h1-10,12-13,15,21H,11,14H2,(H,24,26)(H,27,28)/t21-/m0/s1.
What are the key properties of benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate?
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate has a molecular weight of 400.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate is sourced from PubChem (CID 53230949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).