5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid

C32H35N5O5 — CID 90411265

IUPAC5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2cn(-c3ccccc3)cn2)cc1C(=O)O
InChIInChI=1S/C32H35N5O5/c1-19-12-23(30(34)38)13-20(2)25(19)15-27(33)31(39)37(16-22-10-11-29(42-4)26(14-22)32(40)41)21(3)28-17-36(18-35-28)24-8-6-5-7-9-24/h5-14,17-18,21,27H,15-16,33H2,1-4H3,(H2,34,38)(H,40,41)
InChIKeyAMVLDPTZPCLPIY-UHFFFAOYSA-N
MW569.66 g/mol
LogP3.95
Rot. Bonds11

About 5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid

5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 90411265) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is 5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID90411265
Molecular FormulaC32H35N5O5
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Name5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2cn(-c3ccccc3)cn2)cc1C(=O)O
InChIInChI=1S/C32H35N5O5/c1-19-12-23(30(34)38)13-20(2)25(19)15-27(33)31(39)37(16-22-10-11-29(42-4)26(14-22)32(40)41)21(3)28-17-36(18-35-28)24-8-6-5-7-9-24/h5-14,17-18,21,27H,15-16,33H2,1-4H3,(H2,34,38)(H,40,41)
InChIKeyAMVLDPTZPCLPIY-UHFFFAOYSA-N
XLogP3.95
TPSA153.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
CID 155790044
5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;methyl 5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate
CID 157235084
5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
CID 59371802
4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
CID 89330227
3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine
CID 143293139
1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide
CID 142547855
5-[2-[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]ethyl]-2-methoxybenzoic acid
CID 89454138
4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 162005734
lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate
CID 118704791
methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate
CID 138500364
tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 89492573
2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 65339650

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid (CID 90411265) is 5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid is COc1ccc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2cn(-c3ccccc3)cn2)cc1C(=O)O.
What is the InChIKey of 5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is AMVLDPTZPCLPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-19-12-23(30(34)38)13-20(2)25(19)15-27(33)31(39)37(16-22-10-11-29(42-4)26(14-22)32(40)41)21(3)28-17-36(18-35-28)24-8-6-5-7-9-24/h5-14,17-18,21,27H,15-16,33H2,1-4H3,(H2,34,38)(H,40,41).
What are the key properties of 5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid?
5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 569.66 g/mol, XLogP of 3.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 90411265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).