methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate

C23H32ClN3O6 — CID 66877051

IUPACmethyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)CCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H32ClN3O6/c1-14(2)18(25-22(31)33-23(3,4)5)20(29)26-11-12-27(17(13-26)21(30)32-6)19(28)15-7-9-16(24)10-8-15/h7-10,14,17-18H,11-13H2,1-6H3,(H,25,31)
InChIKeyOCXKTSGKBZELHZ-UHFFFAOYSA-N
MW481.98 g/mol
LogP2.72
Rot. Bonds5

About methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate

methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate (PubChem CID 66877051) has the molecular formula C23H32ClN3O6 and a molecular weight of 481.98 g/mol. Its IUPAC name is methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
PubChem CID66877051
Molecular FormulaC23H32ClN3O6
Molecular Weight481.98 g/mol
Exact Mass481.20
IUPAC Namemethyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)CCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H32ClN3O6/c1-14(2)18(25-22(31)33-23(3,4)5)20(29)26-11-12-27(17(13-26)21(30)32-6)19(28)15-7-9-16(24)10-8-15/h7-10,14,17-18H,11-13H2,1-6H3,(H,25,31)
InChIKeyOCXKTSGKBZELHZ-UHFFFAOYSA-N
XLogP2.72
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate with MolForge

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Related Compounds

(2R)-1-(4-chlorobenzoyl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid;methyl (2R)-1-(4-chlorobenzoyl)-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
CID 157457193
ethane;methyl (2R)-1-(4-chlorobenzoyl)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-2-carboxylate
CID 143563421
tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59665875
(2R)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59440959
(2S)-4-(4-chlorophenyl)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441355
(2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441244
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
1-O-tert-butyl 2-O-methyl 4-(2-methylpropanoyl)piperazine-1,2-dicarboxylate
CID 170758128
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
CID 59610415

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate?
The IUPAC name of methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate (CID 66877051) is methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate?
The canonical SMILES for methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate is COC(=O)C1CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)CCN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate?
The InChIKey is OCXKTSGKBZELHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O6/c1-14(2)18(25-22(31)33-23(3,4)5)20(29)26-11-12-27(17(13-26)21(30)32-6)19(28)15-7-9-16(24)10-8-15/h7-10,14,17-18H,11-13H2,1-6H3,(H,25,31).
What are the key properties of methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate?
methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate is sourced from PubChem (CID 66877051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).