methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate

C27H32N4O5 — CID 67353444

IUPACmethyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCCCCc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)NC(C(=O)OC)C(C)C)on3)cc2)cc1
InChIInChI=1S/C27H32N4O5/c1-5-6-7-18-8-12-20(13-9-18)28-27(34)29-21-14-10-19(11-15-21)22-16-23(36-31-22)25(32)30-24(17(2)3)26(33)35-4/h8-17,24H,5-7H2,1-4H3,(H,30,32)(H2,28,29,34)
InChIKeyUUFUKXRTQSZLTH-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.26
Rot. Bonds10

About methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate

methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 67353444) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
PubChem CID67353444
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Namemethyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCCCCc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)NC(C(=O)OC)C(C)C)on3)cc2)cc1
InChIInChI=1S/C27H32N4O5/c1-5-6-7-18-8-12-20(13-9-18)28-27(34)29-21-14-10-19(11-15-21)22-16-23(36-31-22)25(32)30-24(17(2)3)26(33)35-4/h8-17,24H,5-7H2,1-4H3,(H,30,32)(H2,28,29,34)
InChIKeyUUFUKXRTQSZLTH-UHFFFAOYSA-N
XLogP5.26
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354612
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
methyl (2S)-2-[[3-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353335
methyl 3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67353498
methyl (2S)-2-[[3-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354878
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648
methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate
CID 2022302
methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate
CID 91394008
methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354289
methyl (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352515
methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352410
(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (CID 67353444) is methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is CCCCc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)NC(C(=O)OC)C(C)C)on3)cc2)cc1.
What is the InChIKey of methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The InChIKey is UUFUKXRTQSZLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-5-6-7-18-8-12-20(13-9-18)28-27(34)29-21-14-10-19(11-15-21)22-16-23(36-31-22)25(32)30-24(17(2)3)26(33)35-4/h8-17,24H,5-7H2,1-4H3,(H,30,32)(H2,28,29,34).
What are the key properties of methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 492.58 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67353444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).