2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid

C18H18ClN5O5 — CID 67211900

IUPAC2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCOC(=O)Nc1ccc(-c2nc(C(N)Cc3nc(C(=O)O)c(C)o3)[nH]c2Cl)cc1
InChIInChI=1S/C18H18ClN5O5/c1-8-13(17(25)26)22-12(29-8)7-11(20)16-23-14(15(19)24-16)9-3-5-10(6-4-9)21-18(27)28-2/h3-6,11H,7,20H2,1-2H3,(H,21,27)(H,23,24)(H,25,26)
InChIKeyPNJJNDKXODYGSE-UHFFFAOYSA-N
MW419.83 g/mol
LogP3.15
Rot. Bonds6

About 2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid

2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 67211900) has the molecular formula C18H18ClN5O5 and a molecular weight of 419.83 g/mol. Its IUPAC name is 2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID67211900
Molecular FormulaC18H18ClN5O5
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCOC(=O)Nc1ccc(-c2nc(C(N)Cc3nc(C(=O)O)c(C)o3)[nH]c2Cl)cc1
InChIInChI=1S/C18H18ClN5O5/c1-8-13(17(25)26)22-12(29-8)7-11(20)16-23-14(15(19)24-16)9-3-5-10(6-4-9)21-18(27)28-2/h3-6,11H,7,20H2,1-2H3,(H,21,27)(H,23,24)(H,25,26)
InChIKeyPNJJNDKXODYGSE-UHFFFAOYSA-N
XLogP3.15
TPSA156.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (CID 67211900) is 2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is COC(=O)Nc1ccc(-c2nc(C(N)Cc3nc(C(=O)O)c(C)o3)[nH]c2Cl)cc1.
What is the InChIKey of 2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is PNJJNDKXODYGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O5/c1-8-13(17(25)26)22-12(29-8)7-11(20)16-23-14(15(19)24-16)9-3-5-10(6-4-9)21-18(27)28-2/h3-6,11H,7,20H2,1-2H3,(H,21,27)(H,23,24)(H,25,26).
What are the key properties of 2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 419.83 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67211900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).