methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate

C27H33N3O5 — CID 142003140

IUPACmethyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2ccc(C)nc2C)cc1)NC(=O)C1CC(C(C)=O)C1(C)C
InChIInChI=1S/C27H33N3O5/c1-15-7-12-20(16(2)28-15)24(32)29-19-10-8-18(9-11-19)13-23(26(34)35-6)30-25(33)22-14-21(17(3)31)27(22,4)5/h7-12,21-23H,13-14H2,1-6H3,(H,29,32)(H,30,33)
InChIKeyGZQVZELCDDVMFH-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.40
Rot. Bonds8

About methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate

methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate (PubChem CID 142003140) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate
PubChem CID142003140
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Namemethyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2ccc(C)nc2C)cc1)NC(=O)C1CC(C(C)=O)C1(C)C
InChIInChI=1S/C27H33N3O5/c1-15-7-12-20(16(2)28-15)24(32)29-19-10-8-18(9-11-19)13-23(26(34)35-6)30-25(33)22-14-21(17(3)31)27(22,4)5/h7-12,21-23H,13-14H2,1-6H3,(H,29,32)(H,30,33)
InChIKeyGZQVZELCDDVMFH-UHFFFAOYSA-N
XLogP3.40
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclobutane-1-carboxylate
CID 54232427
ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate
CID 142003127
trans-(1R,3S)-3-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 57018654
trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 91022971
N-[4-(2-aminoethoxy)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 62830929
tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate
CID 70821190
(4R)-4-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91184155
methyl 2-[(2,2-diphenylcyclopropanecarbonyl)amino]-3-phenylpropanoate
CID 67989155
methyl (2S)-2-[[(3S)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 58724390
methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 86600884
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate?
The IUPAC name of methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate (CID 142003140) is methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate is COC(=O)C(Cc1ccc(NC(=O)c2ccc(C)nc2C)cc1)NC(=O)C1CC(C(C)=O)C1(C)C.
What is the InChIKey of methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate?
The InChIKey is GZQVZELCDDVMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-15-7-12-20(16(2)28-15)24(32)29-19-10-8-18(9-11-19)13-23(26(34)35-6)30-25(33)22-14-21(17(3)31)27(22,4)5/h7-12,21-23H,13-14H2,1-6H3,(H,29,32)(H,30,33).
What are the key properties of methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate?
methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate has a molecular weight of 479.58 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-acetyl-2,2-dimethylcyclobutanecarbonyl)amino]-3-[4-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 142003140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).