N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide

C21H27N3O3 — CID 93144025

IUPACN-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C)c(-c2cc(C(=O)N[C@@H](C(=O)NCC3CC3)C(C)C)no2)c1
InChIInChI=1S/C21H27N3O3/c1-12(2)19(21(26)22-11-15-7-8-15)23-20(25)17-10-18(27-24-17)16-9-13(3)5-6-14(16)4/h5-6,9-10,12,15,19H,7-8,11H2,1-4H3,(H,22,26)(H,23,25)/t19-/m1/s1
InChIKeyGMSHKSIAJWERRG-LJQANCHMSA-N
MW369.47 g/mol
LogP3.24
Rot. Bonds7

About N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide

N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 93144025) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
PubChem CID93144025
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C)c(-c2cc(C(=O)N[C@@H](C(=O)NCC3CC3)C(C)C)no2)c1
InChIInChI=1S/C21H27N3O3/c1-12(2)19(21(26)22-11-15-7-8-15)23-20(25)17-10-18(27-24-17)16-9-13(3)5-6-14(16)4/h5-6,9-10,12,15,19H,7-8,11H2,1-4H3,(H,22,26)(H,23,25)/t19-/m1/s1
InChIKeyGMSHKSIAJWERRG-LJQANCHMSA-N
XLogP3.24
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 93144013
N-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 93140653
N-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 93143963
5-(2-chlorophenyl)-N-[1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide
CID 42823042
5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide
CID 93143982
5-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,2-oxazole-3-carboxamide
CID 93143742
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 51069936
N-[1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 42821216
5-(2,4-dimethoxyphenyl)-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]-1,2-oxazole-3-carboxamide
CID 46141512
methyl 3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoate
CID 43422688
(2S)-3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 61137275
(2R)-3-methyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 79010933

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide (CID 93144025) is N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide is Cc1ccc(C)c(-c2cc(C(=O)N[C@@H](C(=O)NCC3CC3)C(C)C)no2)c1.
What is the InChIKey of N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is GMSHKSIAJWERRG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-12(2)19(21(26)22-11-15-7-8-15)23-20(25)17-10-18(27-24-17)16-9-13(3)5-6-14(16)4/h5-6,9-10,12,15,19H,7-8,11H2,1-4H3,(H,22,26)(H,23,25)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 93144025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).