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

C39H41N5O5 — CID 10100867

IUPACbenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
SMILESCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C39H41N5O5/c1-29(33-15-9-4-10-16-33)22-41-37(45)25-44(24-30-17-19-35(20-18-30)48-26-31-11-5-2-6-12-31)38(46)36(21-34-23-40-28-42-34)43-39(47)49-27-32-13-7-3-8-14-32/h2-20,23,28-29,36H,21-22,24-27H2,1H3,(H,40,42)(H,41,45)(H,43,47)/t29?,36-/m0/s1
InChIKeyKLNREZJWLLCYLH-RDFKHQOOSA-N
MW659.79 g/mol
LogP5.77
Rot. Bonds16

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

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate (PubChem CID 10100867) has the molecular formula C39H41N5O5 and a molecular weight of 659.79 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)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-phenylpropylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
PubChem CID10100867
Molecular FormulaC39H41N5O5
Molecular Weight659.79 g/mol
Exact Mass659.31
IUPAC Namebenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
SMILESCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C39H41N5O5/c1-29(33-15-9-4-10-16-33)22-41-37(45)25-44(24-30-17-19-35(20-18-30)48-26-31-11-5-2-6-12-31)38(46)36(21-34-23-40-28-42-34)43-39(47)49-27-32-13-7-3-8-14-32/h2-20,23,28-29,36H,21-22,24-27H2,1H3,(H,40,42)(H,41,45)(H,43,47)/t29?,36-/m0/s1
InChIKeyKLNREZJWLLCYLH-RDFKHQOOSA-N
XLogP5.77
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 55.77
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-phenylpropylamino)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-phenylpropylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate (CID 10100867) is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)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-phenylpropylamino)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-phenylpropylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate is CC(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-phenylpropylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
The InChIKey is KLNREZJWLLCYLH-RDFKHQOOSA-N. The full InChI is InChI=1S/C39H41N5O5/c1-29(33-15-9-4-10-16-33)22-41-37(45)25-44(24-30-17-19-35(20-18-30)48-26-31-11-5-2-6-12-31)38(46)36(21-34-23-40-28-42-34)43-39(47)49-27-32-13-7-3-8-14-32/h2-20,23,28-29,36H,21-22,24-27H2,1H3,(H,40,42)(H,41,45)(H,43,47)/t29?,36-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate has a molecular weight of 659.79 g/mol, XLogP of 5.77, 16 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-phenylpropylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 10100867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).