benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate

C40H43N5O5 — CID 10818236

IUPACbenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
SMILESCCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C40H43N5O5/c1-2-33(34-16-10-5-11-17-34)23-42-38(46)26-45(25-30-18-20-36(21-19-30)49-27-31-12-6-3-7-13-31)39(47)37(22-35-24-41-29-43-35)44-40(48)50-28-32-14-8-4-9-15-32/h3-21,24,29,33,37H,2,22-23,25-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/t33?,37-/m0/s1
InChIKeyHWLKYGTXYNWEPH-NYZBEGEVSA-N
MW673.81 g/mol
LogP6.16
Rot. Bonds17

About benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate (PubChem CID 10818236) has the molecular formula C40H43N5O5 and a molecular weight of 673.81 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
PubChem CID10818236
Molecular FormulaC40H43N5O5
Molecular Weight673.81 g/mol
Exact Mass673.33
IUPAC Namebenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
SMILESCCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C40H43N5O5/c1-2-33(34-16-10-5-11-17-34)23-42-38(46)26-45(25-30-18-20-36(21-19-30)49-27-31-12-6-3-7-13-31)39(47)37(22-35-24-41-29-43-35)44-40(48)50-28-32-14-8-4-9-15-32/h3-21,24,29,33,37H,2,22-23,25-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/t33?,37-/m0/s1
InChIKeyHWLKYGTXYNWEPH-NYZBEGEVSA-N
XLogP6.16
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate (CID 10818236) is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate is CCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
The InChIKey is HWLKYGTXYNWEPH-NYZBEGEVSA-N. The full InChI is InChI=1S/C40H43N5O5/c1-2-33(34-16-10-5-11-17-34)23-42-38(46)26-45(25-30-18-20-36(21-19-30)49-27-31-12-6-3-7-13-31)39(47)37(22-35-24-41-29-43-35)44-40(48)50-28-32-14-8-4-9-15-32/h3-21,24,29,33,37H,2,22-23,25-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/t33?,37-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate has a molecular weight of 673.81 g/mol, XLogP of 6.16, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylbutylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 10818236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).