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

C41H45N5O5 — CID 67602612

IUPACbenzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(CNC(=O)CN(CCc1ccc(OCc2ccccc2)cc1)C(=O)[C@@H](CNC(=O)OCc1ccccc1)c1cnc[nH]1)c1ccccc1
InChIInChI=1S/C41H45N5O5/c1-41(2,34-16-10-5-11-17-34)29-44-38(47)26-46(23-22-31-18-20-35(21-19-31)50-27-32-12-6-3-7-13-32)39(48)36(37-25-42-30-45-37)24-43-40(49)51-28-33-14-8-4-9-15-33/h3-21,25,30,36H,22-24,26-29H2,1-2H3,(H,42,45)(H,43,49)(H,44,47)/t36-/m0/s1
InChIKeyHWKCZXOHGLFMIM-BHVANESWSA-N
MW687.84 g/mol
LogP6.16
Rot. Bonds17

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

benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate (PubChem CID 67602612) has the molecular formula C41H45N5O5 and a molecular weight of 687.84 g/mol. Its IUPAC name is benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate
PubChem CID67602612
Molecular FormulaC41H45N5O5
Molecular Weight687.84 g/mol
Exact Mass687.34
IUPAC Namebenzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(CNC(=O)CN(CCc1ccc(OCc2ccccc2)cc1)C(=O)[C@@H](CNC(=O)OCc1ccccc1)c1cnc[nH]1)c1ccccc1
InChIInChI=1S/C41H45N5O5/c1-41(2,34-16-10-5-11-17-34)29-44-38(47)26-46(23-22-31-18-20-35(21-19-31)50-27-32-12-6-3-7-13-32)39(48)36(37-25-42-30-45-37)24-43-40(49)51-28-33-14-8-4-9-15-33/h3-21,25,30,36H,22-24,26-29H2,1-2H3,(H,42,45)(H,43,49)(H,44,47)/t36-/m0/s1
InChIKeyHWKCZXOHGLFMIM-BHVANESWSA-N
XLogP6.16
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2S)-3-[[2-[2-(2-aminophenyl)propylamino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate
CID 70212167
3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid
CID 22619724
2-[[(R)-hydroxy(phenylmethoxy)methyl]amino]-3-(1H-imidazol-5-yl)-N-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 24880592
benzyl N-[(2S)-3-[(2-chlorophenyl)methyl-[2-oxo-2-(2-phenylpropylamino)ethyl]amino]-2-(1H-imidazol-5-yl)-3-oxopropyl]carbamate
CID 67602655
benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate
CID 18385497
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-[4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57037303
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-cyano-2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 11802593
benzyl N-[(2S)-1-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-propylamino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]carbamate
CID 59883599
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
CID 18368898
benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate
CID 102036199
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate (CID 67602612) is benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate is CC(C)(CNC(=O)CN(CCc1ccc(OCc2ccccc2)cc1)C(=O)[C@@H](CNC(=O)OCc1ccccc1)c1cnc[nH]1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate?
The InChIKey is HWKCZXOHGLFMIM-BHVANESWSA-N. The full InChI is InChI=1S/C41H45N5O5/c1-41(2,34-16-10-5-11-17-34)29-44-38(47)26-46(23-22-31-18-20-35(21-19-31)50-27-32-12-6-3-7-13-32)39(48)36(37-25-42-30-45-37)24-43-40(49)51-28-33-14-8-4-9-15-33/h3-21,25,30,36H,22-24,26-29H2,1-2H3,(H,42,45)(H,43,49)(H,44,47)/t36-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate?
benzyl N-[(2S)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate has a molecular weight of 687.84 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)-2-(1H-imidazol-5-yl)-3-[[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 67602612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).