benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate

C39H41N5O5 — CID 10842065

IUPACbenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCN(CCc1ccccc1)C(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C39H41N5O5/c1-43(22-21-30-11-5-2-6-12-30)37(45)26-44(25-31-17-19-35(20-18-31)48-27-32-13-7-3-8-14-32)38(46)36(23-34-24-40-29-41-34)42-39(47)49-28-33-15-9-4-10-16-33/h2-20,24,29,36H,21-23,25-28H2,1H3,(H,40,41)(H,42,47)/t36-/m0/s1
InChIKeyLPIMFHHFGNPCIE-BHVANESWSA-N
MW659.79 g/mol
LogP5.56
Rot. Bonds16

About benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10842065) 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-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID10842065
Molecular FormulaC39H41N5O5
Molecular Weight659.79 g/mol
Exact Mass659.31
IUPAC Namebenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCN(CCc1ccccc1)C(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C39H41N5O5/c1-43(22-21-30-11-5-2-6-12-30)37(45)26-44(25-31-17-19-35(20-18-31)48-27-32-13-7-3-8-14-32)38(46)36(23-34-24-40-29-41-34)42-39(47)49-28-33-15-9-4-10-16-33/h2-20,24,29,36H,21-23,25-28H2,1H3,(H,40,41)(H,42,47)/t36-/m0/s1
InChIKeyLPIMFHHFGNPCIE-BHVANESWSA-N
XLogP5.56
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 55.56
H-Bond Donors ≤ 52
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-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate (CID 10842065) is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate is CN(CCc1ccccc1)C(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LPIMFHHFGNPCIE-BHVANESWSA-N. The full InChI is InChI=1S/C39H41N5O5/c1-43(22-21-30-11-5-2-6-12-30)37(45)26-44(25-31-17-19-35(20-18-31)48-27-32-13-7-3-8-14-32)38(46)36(23-34-24-40-29-41-34)42-39(47)49-28-33-15-9-4-10-16-33/h2-20,24,29,36H,21-23,25-28H2,1H3,(H,40,41)(H,42,47)/t36-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 659.79 g/mol, XLogP of 5.56, 16 rotatable bonds, 2 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-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10842065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).