2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid

C27H30N4O5 — CID 66675193

IUPAC2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(=O)O)cc3)c(C(=O)O)[nH]2)CC1
InChIInChI=1S/C27H30N4O5/c28-15-17-6-8-19(9-7-17)25(32)29-21(14-16-4-2-1-3-5-16)24-30-22(23(31-24)27(35)36)18-10-12-20(13-11-18)26(33)34/h1-5,10-13,17,19,21H,6-9,14-15,28H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t17?,19?,21-/m0/s1
InChIKeyYQIYSRHLDUPLJM-XTXLOEGASA-N
MW490.56 g/mol
LogP3.64
Rot. Bonds9

About 2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid

2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid (PubChem CID 66675193) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid
PubChem CID66675193
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(=O)O)cc3)c(C(=O)O)[nH]2)CC1
InChIInChI=1S/C27H30N4O5/c28-15-17-6-8-19(9-7-17)25(32)29-21(14-16-4-2-1-3-5-16)24-30-22(23(31-24)27(35)36)18-10-12-20(13-11-18)26(33)34/h1-5,10-13,17,19,21H,6-9,14-15,28H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t17?,19?,21-/m0/s1
InChIKeyYQIYSRHLDUPLJM-XTXLOEGASA-N
XLogP3.64
TPSA158.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid (CID 66675193) is 2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(=O)O)cc3)c(C(=O)O)[nH]2)CC1.
What is the InChIKey of 2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is YQIYSRHLDUPLJM-XTXLOEGASA-N. The full InChI is InChI=1S/C27H30N4O5/c28-15-17-6-8-19(9-7-17)25(32)29-21(14-16-4-2-1-3-5-16)24-30-22(23(31-24)27(35)36)18-10-12-20(13-11-18)26(33)34/h1-5,10-13,17,19,21H,6-9,14-15,28H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t17?,19?,21-/m0/s1.
What are the key properties of 2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid?
2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 490.56 g/mol, XLogP of 3.64, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-(4-carboxyphenyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 66675193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).