(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

C45H62Cl2N6O12 — CID 157457193

IUPAC(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
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)O)C1.COC(=O)[C@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H32ClN3O6.C22H30ClN3O6/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;1-13(2)17(24-21(31)32-22(3,4)5)19(28)25-10-11-26(16(12-25)20(29)30)18(27)14-6-8-15(23)9-7-14/h7-10,14,17-18H,11-13H2,1-6H3,(H,25,31);6-9,13,16-17H,10-12H2,1-5H3,(H,24,31)(H,29,30)/t17-,18+;16-,17+/m11/s1
InChIKeyBTMPYEWNVYBFCA-DOCWRRKNSA-N
MW949.93 g/mol
LogP5.34
Rot. Bonds10

About (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

(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 (PubChem CID 157457193) has the molecular formula C45H62Cl2N6O12 and a molecular weight of 949.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157457193
Molecular FormulaC45H62Cl2N6O12
Molecular Weight949.93 g/mol
Exact Mass948.38
IUPAC Name(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
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)O)C1.COC(=O)[C@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H32ClN3O6.C22H30ClN3O6/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;1-13(2)17(24-21(31)32-22(3,4)5)19(28)25-10-11-26(16(12-25)20(29)30)18(27)14-6-8-15(23)9-7-14/h7-10,14,17-18H,11-13H2,1-6H3,(H,25,31);6-9,13,16-17H,10-12H2,1-5H3,(H,24,31)(H,29,30)/t17-,18+;16-,17+/m11/s1
InChIKeyBTMPYEWNVYBFCA-DOCWRRKNSA-N
XLogP5.34
TPSA221.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.93
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-(4-chlorobenzoyl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylate
CID 66877051
(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
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
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
CID 23435303
CID 23435303
(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 129460207
methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
CID 59610415

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)O)C1.COC(=O)[C@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is BTMPYEWNVYBFCA-DOCWRRKNSA-N. The full InChI is InChI=1S/C23H32ClN3O6.C22H30ClN3O6/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;1-13(2)17(24-21(31)32-22(3,4)5)19(28)25-10-11-26(16(12-25)20(29)30)18(27)14-6-8-15(23)9-7-14/h7-10,14,17-18H,11-13H2,1-6H3,(H,25,31);6-9,13,16-17H,10-12H2,1-5H3,(H,24,31)(H,29,30)/t17-,18+;16-,17+/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 949.93 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157457193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).