tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride

C95H129Cl2N5O13 — CID 162096970

IUPACtert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride
SMILESCO.C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.Cc1ccc(C(C)C)c(C(=O)CC[C@@H](NC(=O)CCC(=O)OC(C)(C)C)c2ccccc2)c1.Cc1ccc(C(C)C)c(C(=O)CC[C@@H](NC(=O)C[NH3+])c2ccccc2)c1.Cc1ccc(C(C)C)c(C(=O)CC[C@@H]([NH3+])c2ccccc2)c1.Cc1ccc(C(C)C)c(O)c1.O=C=O.[Cl-].[Cl-]
InChIInChI=1S/C28H37NO4.C22H28N2O2.C20H25NO.C13H19NO2.C10H14O.CO2.CH4O.2ClH/c1-19(2)22-13-12-20(3)18-23(22)25(30)15-14-24(21-10-8-7-9-11-21)29-26(31)16-17-27(32)33-28(4,5)6;1-15(2)18-10-9-16(3)13-19(18)21(25)12-11-20(24-22(26)14-23)17-7-5-4-6-8-17;1-14(2)17-10-9-15(3)13-18(17)20(22)12-11-19(21)16-7-5-4-6-8-16;1-10(11-8-6-5-7-9-11)14-12(15)16-13(2,3)4;1-7(2)9-5-4-8(3)6-10(9)11;2-1-3;1-2;;/h7-13,18-19,24H,14-17H2,1-6H3,(H,29,31);4-10,13,15,20H,11-12,14,23H2,1-3H3,(H,24,26);4-10,13-14,19H,11-12,21H2,1-3H3;5-10H,1-4H3,(H,14,15);4-7,11H,1-3H3;;2H,1H3;2*1H/t24-;20-;19-;10-;;;;;/m1111...../s1
InChIKeyVLVRZOIJZAPJLX-WDNCJIPUSA-N
MW1620.00 g/mol
LogP12.44
Rot. Bonds27

About tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride

tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride (PubChem CID 162096970) has the molecular formula C95H129Cl2N5O13 and a molecular weight of 1620.00 g/mol. Its IUPAC name is tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride.

Molecular Properties

Compound Nametert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride
PubChem CID162096970
Molecular FormulaC95H129Cl2N5O13
Molecular Weight1620.00 g/mol
Exact Mass1617.90
IUPAC Nametert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride
SMILESCO.C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.Cc1ccc(C(C)C)c(C(=O)CC[C@@H](NC(=O)CCC(=O)OC(C)(C)C)c2ccccc2)c1.Cc1ccc(C(C)C)c(C(=O)CC[C@@H](NC(=O)C[NH3+])c2ccccc2)c1.Cc1ccc(C(C)C)c(C(=O)CC[C@@H]([NH3+])c2ccccc2)c1.Cc1ccc(C(C)C)c(O)c1.O=C=O.[Cl-].[Cl-]
InChIInChI=1S/C28H37NO4.C22H28N2O2.C20H25NO.C13H19NO2.C10H14O.CO2.CH4O.2ClH/c1-19(2)22-13-12-20(3)18-23(22)25(30)15-14-24(21-10-8-7-9-11-21)29-26(31)16-17-27(32)33-28(4,5)6;1-15(2)18-10-9-16(3)13-19(18)21(25)12-11-20(24-22(26)14-23)17-7-5-4-6-8-17;1-14(2)17-10-9-15(3)13-18(17)20(22)12-11-19(21)16-7-5-4-6-8-16;1-10(11-8-6-5-7-9-11)14-12(15)16-13(2,3)4;1-7(2)9-5-4-8(3)6-10(9)11;2-1-3;1-2;;/h7-13,18-19,24H,14-17H2,1-6H3,(H,29,31);4-10,13,15,20H,11-12,14,23H2,1-3H3,(H,24,26);4-10,13-14,19H,11-12,21H2,1-3H3;5-10H,1-4H3,(H,14,15);4-7,11H,1-3H3;;2H,1H3;2*1H/t24-;20-;19-;10-;;;;;/m1111...../s1
InChIKeyVLVRZOIJZAPJLX-WDNCJIPUSA-N
XLogP12.44
TPSA303.92 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001620.00
LogP ≤ 512.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate
CID 159715005
(2R)-2-amino-N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]propanamide;hydrochloride
CID 159122628
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[1-(2-hydroxy-4-methylphenyl)ethylamino]carbamate
CID 107236760
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
[(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride
CID 146220128
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
CID 166775930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride?
The IUPAC name of tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride (CID 162096970) is tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride.
What is the SMILES notation for tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride?
The canonical SMILES for tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride is CO.C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.Cc1ccc(C(C)C)c(C(=O)CC[C@@H](NC(=O)CCC(=O)OC(C)(C)C)c2ccccc2)c1.Cc1ccc(C(C)C)c(C(=O)CC[C@@H](NC(=O)C[NH3+])c2ccccc2)c1.Cc1ccc(C(C)C)c(C(=O)CC[C@@H]([NH3+])c2ccccc2)c1.Cc1ccc(C(C)C)c(O)c1.O=C=O.[Cl-].[Cl-].
What is the InChIKey of tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride?
The InChIKey is VLVRZOIJZAPJLX-WDNCJIPUSA-N. The full InChI is InChI=1S/C28H37NO4.C22H28N2O2.C20H25NO.C13H19NO2.C10H14O.CO2.CH4O.2ClH/c1-19(2)22-13-12-20(3)18-23(22)25(30)15-14-24(21-10-8-7-9-11-21)29-26(31)16-17-27(32)33-28(4,5)6;1-15(2)18-10-9-16(3)13-19(18)21(25)12-11-20(24-22(26)14-23)17-7-5-4-6-8-17;1-14(2)17-10-9-15(3)13-18(17)20(22)12-11-19(21)16-7-5-4-6-8-16;1-10(11-8-6-5-7-9-11)14-12(15)16-13(2,3)4;1-7(2)9-5-4-8(3)6-10(9)11;2-1-3;1-2;;/h7-13,18-19,24H,14-17H2,1-6H3,(H,29,31);4-10,13,15,20H,11-12,14,23H2,1-3H3,(H,24,26);4-10,13-14,19H,11-12,21H2,1-3H3;5-10H,1-4H3,(H,14,15);4-7,11H,1-3H3;;2H,1H3;2*1H/t24-;20-;19-;10-;;;;;/m1111...../s1.
What are the key properties of tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride?
tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride has a molecular weight of 1620.00 g/mol, XLogP of 12.44, 27 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride is sourced from PubChem (CID 162096970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).