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

C44H43N5O5 — CID 67614823

IUPACbenzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate
SMILESO=C(CNC(=O)C(Cc1cnc[nH]1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H43N5O5/c50-42(46-27-40(36-17-9-3-10-18-36)37-19-11-4-12-20-37)28-47-43(51)41(25-38-26-45-32-48-38)49(44(52)54-31-35-15-7-2-8-16-35)29-33-21-23-39(24-22-33)53-30-34-13-5-1-6-14-34/h1-24,26,32,40-41H,25,27-31H2,(H,45,48)(H,46,50)(H,47,51)
InChIKeyJBABRQMPAHUBNZ-UHFFFAOYSA-N
MW721.86 g/mol
LogP6.80
Rot. Bonds17

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

benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate (PubChem CID 67614823) has the molecular formula C44H43N5O5 and a molecular weight of 721.86 g/mol. Its IUPAC name is benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate
PubChem CID67614823
Molecular FormulaC44H43N5O5
Molecular Weight721.86 g/mol
Exact Mass721.33
IUPAC Namebenzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate
SMILESO=C(CNC(=O)C(Cc1cnc[nH]1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H43N5O5/c50-42(46-27-40(36-17-9-3-10-18-36)37-19-11-4-12-20-37)28-47-43(51)41(25-38-26-45-32-48-38)49(44(52)54-31-35-15-7-2-8-16-35)29-33-21-23-39(24-22-33)53-30-34-13-5-1-6-14-34/h1-24,26,32,40-41H,25,27-31H2,(H,45,48)(H,46,50)(H,47,51)
InChIKeyJBABRQMPAHUBNZ-UHFFFAOYSA-N
XLogP6.80
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate
CID 54237168
benzyl N-[(2S)-1-[[2-[[2-(2-chlorophenyl)-2-phenylethyl]amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 54503149
benzyl N-[(2S)-1-[[2-[(2-cyano-2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 11802593
benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate
CID 18385497
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
CID 18368898
benzyl N-[(2S)-1-hydrazinyl-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 10686964
benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
CID 174423425
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 21129682
(2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide
CID 57110236
benzyl 2-[[(2S)-2-[butoxycarbonyl-(4-methoxyphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetate
CID 139728374
2-benzoyl-N-[(2R)-1-(2,2-diphenylethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 23404414
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10629422

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate?
The IUPAC name of benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate (CID 67614823) is benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate is O=C(CNC(=O)C(Cc1cnc[nH]1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate?
The InChIKey is JBABRQMPAHUBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N5O5/c50-42(46-27-40(36-17-9-3-10-18-36)37-19-11-4-12-20-37)28-47-43(51)41(25-38-26-45-32-48-38)49(44(52)54-31-35-15-7-2-8-16-35)29-33-21-23-39(24-22-33)53-30-34-13-5-1-6-14-34/h1-24,26,32,40-41H,25,27-31H2,(H,45,48)(H,46,50)(H,47,51).
What are the key properties of benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate?
benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate has a molecular weight of 721.86 g/mol, XLogP of 6.80, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 67614823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).