tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide

C96H88Br3Cl2N15O15S10 — CID 159935611

IUPACtert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide
SMILESBr.Br.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)CBr.NC(=S)c1cccs1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.O=C(Cc1cccc(Cl)c1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.O=C(Cc1cccc(Cl)c1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1
InChIInChI=1S/2C23H18ClN3O3S2.C15H19BrN2O5.2C15H13N3O2S2.C5H5NS2.2BrH/c2*24-17-4-1-3-16(11-17)13-22(28)25-19(12-15-6-8-18(9-7-15)27(29)30)20-14-32-23(26-20)21-5-2-10-31-21;1-15(2,3)23-14(20)17-12(13(19)9-16)8-10-4-6-11(7-5-10)18(21)22;2*16-12(8-10-3-5-11(6-4-10)18(19)20)13-9-22-15(17-13)14-2-1-7-21-14;6-5(7)4-2-1-3-8-4;;/h2*1-11,14,19H,12-13H2,(H,25,28);4-7,12H,8-9H2,1-3H3,(H,17,20);2*1-7,9,12H,8,16H2;1-3H,(H2,6,7);2*1H/t2*19-;3*12-;;;/m00000.../s1
InChIKeyDBKORVJMSDUSOF-AKPFEGHRSA-N
MW2323.14 g/mol
LogP25.73
Rot. Bonds33

About tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide

tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide (PubChem CID 159935611) has the molecular formula C96H88Br3Cl2N15O15S10 and a molecular weight of 2323.14 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide
PubChem CID159935611
Molecular FormulaC96H88Br3Cl2N15O15S10
Molecular Weight2323.14 g/mol
Exact Mass2317.07
IUPAC Nametert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide
SMILESBr.Br.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)CBr.NC(=S)c1cccs1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.O=C(Cc1cccc(Cl)c1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.O=C(Cc1cccc(Cl)c1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1
InChIInChI=1S/2C23H18ClN3O3S2.C15H19BrN2O5.2C15H13N3O2S2.C5H5NS2.2BrH/c2*24-17-4-1-3-16(11-17)13-22(28)25-19(12-15-6-8-18(9-7-15)27(29)30)20-14-32-23(26-20)21-5-2-10-31-21;1-15(2,3)23-14(20)17-12(13(19)9-16)8-10-4-6-11(7-5-10)18(21)22;2*16-12(8-10-3-5-11(6-4-10)18(19)20)13-9-22-15(17-13)14-2-1-7-21-14;6-5(7)4-2-1-3-8-4;;/h2*1-11,14,19H,12-13H2,(H,25,28);4-7,12H,8-9H2,1-3H3,(H,17,20);2*1-7,9,12H,8,16H2;1-3H,(H2,6,7);2*1H/t2*19-;3*12-;;;/m00000.../s1
InChIKeyDBKORVJMSDUSOF-AKPFEGHRSA-N
XLogP25.73
TPSA458.92 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds33
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002323.14
LogP ≤ 525.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(4-nitrophenyl)-3-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
CID 167533546
(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide
CID 159207662
methane;methyl N-[(2R)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 158802663
tert-butyl N-[1-[[2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 76653712
methyl N-[(2R)-1-[[(1R)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;methyl N-[(2R)-1-[[(1R)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 157203434
[4-[2-[[2-(3-chlorophenyl)acetyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 66695073
tert-butyl acetate;tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid;bis(methyl N-[(2S)-1-[[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate)
CID 162187115
ethane;methanamine;N-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;bis(methyl N-[(2S)-1-[[(1S)-2-(4-aminophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);methyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 160862315
methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide
CID 162082672
azanium;bis(tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate);bis(tert-butyl N-[(2S)-4-diazo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate);bis(tert-butyl N-[(2S)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate);(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid;N-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate
CID 158109156
methyl 2-[[1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate
CID 163570960
N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
CID 77326965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide?
The IUPAC name of tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide (CID 159935611) is tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide.
What is the SMILES notation for tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide?
The canonical SMILES for tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide is Br.Br.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)CBr.NC(=S)c1cccs1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.O=C(Cc1cccc(Cl)c1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.O=C(Cc1cccc(Cl)c1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.
What is the InChIKey of tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide?
The InChIKey is DBKORVJMSDUSOF-AKPFEGHRSA-N. The full InChI is InChI=1S/2C23H18ClN3O3S2.C15H19BrN2O5.2C15H13N3O2S2.C5H5NS2.2BrH/c2*24-17-4-1-3-16(11-17)13-22(28)25-19(12-15-6-8-18(9-7-15)27(29)30)20-14-32-23(26-20)21-5-2-10-31-21;1-15(2,3)23-14(20)17-12(13(19)9-16)8-10-4-6-11(7-5-10)18(21)22;2*16-12(8-10-3-5-11(6-4-10)18(19)20)13-9-22-15(17-13)14-2-1-7-21-14;6-5(7)4-2-1-3-8-4;;/h2*1-11,14,19H,12-13H2,(H,25,28);4-7,12H,8-9H2,1-3H3,(H,17,20);2*1-7,9,12H,8,16H2;1-3H,(H2,6,7);2*1H/t2*19-;3*12-;;;/m00000.../s1.
What are the key properties of tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide?
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide has a molecular weight of 2323.14 g/mol, XLogP of 25.73, 33 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-oxobutan-2-yl]carbamate;bis(2-(3-chlorophenyl)-N-[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]acetamide);bis((1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine);thiophene-2-carbothioamide;dihydrobromide is sourced from PubChem (CID 159935611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).