ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C20H26N4O5 — CID 170561260

IUPACethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C20H26N4O5/c1-2-28-18(25)9-8-17(19(26)22-11-10-16-12-21-14-23-16)24-20(27)29-13-15-6-4-3-5-7-15/h3-7,12,14,17H,2,8-11,13H2,1H3,(H,21,23)(H,22,26)(H,24,27)/t17-/m1/s1
InChIKeyMTJDZIAEUXFBQX-QGZVFWFLSA-N
MW402.45 g/mol
LogP1.71
Rot. Bonds11

About ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 170561260) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID170561260
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nameethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C20H26N4O5/c1-2-28-18(25)9-8-17(19(26)22-11-10-16-12-21-14-23-16)24-20(27)29-13-15-6-4-3-5-7-15/h3-7,12,14,17H,2,8-11,13H2,1H3,(H,21,23)(H,22,26)(H,24,27)/t17-/m1/s1
InChIKeyMTJDZIAEUXFBQX-QGZVFWFLSA-N
XLogP1.71
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 54212380
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
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
ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 15391507
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
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 170561260) is ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is CCOC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1cnc[nH]1.
What is the InChIKey of ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is MTJDZIAEUXFBQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-2-28-18(25)9-8-17(19(26)22-11-10-16-12-21-14-23-16)24-20(27)29-13-15-6-4-3-5-7-15/h3-7,12,14,17H,2,8-11,13H2,1H3,(H,21,23)(H,22,26)(H,24,27)/t17-/m1/s1.
What are the key properties of ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 402.45 g/mol, XLogP of 1.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 170561260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).