2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid

C30H30N4O6 — CID 18368898

IUPAC2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H30N4O6/c35-28(36)18-34(17-22-11-13-26(14-12-22)39-19-23-7-3-1-4-8-23)29(37)27(15-25-16-31-21-32-25)33-30(38)40-20-24-9-5-2-6-10-24/h1-14,16,21,27H,15,17-20H2,(H,31,32)(H,33,38)(H,35,36)
InChIKeyQNTKIKDMUXTQME-UHFFFAOYSA-N
MW542.59 g/mol
LogP3.94
Rot. Bonds13

About 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid

2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid (PubChem CID 18368898) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
PubChem CID18368898
Molecular FormulaC30H30N4O6
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H30N4O6/c35-28(36)18-34(17-22-11-13-26(14-12-22)39-19-23-7-3-1-4-8-23)29(37)27(15-25-16-31-21-32-25)33-30(38)40-20-24-9-5-2-6-10-24/h1-14,16,21,27H,15,17-20H2,(H,31,32)(H,33,38)(H,35,36)
InChIKeyQNTKIKDMUXTQME-UHFFFAOYSA-N
XLogP3.94
TPSA133.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-methylphenyl)methyl]amino]acetic acid
CID 20693281
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-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 70153818
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)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate
CID 70153695
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
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
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)-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 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid (CID 18368898) is 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid is O=C(O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid?
The InChIKey is QNTKIKDMUXTQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c35-28(36)18-34(17-22-11-13-26(14-12-22)39-19-23-7-3-1-4-8-23)29(37)27(15-25-16-31-21-32-25)33-30(38)40-20-24-9-5-2-6-10-24/h1-14,16,21,27H,15,17-20H2,(H,31,32)(H,33,38)(H,35,36).
What are the key properties of 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid?
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid has a molecular weight of 542.59 g/mol, XLogP of 3.94, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 18368898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).