2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C95H125BrN12O18S5 — CID 157425340

IUPAC2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESC.C.C.C.C.C.C.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=S.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1.O=C(CBr)c1ccccc1
InChIInChI=1S/C22H25N3O5S2.2C22H23N3O4S.C14H19N3O4S.C8H7BrO.7CH4/c1-22(2,3)30-21(26)24-18(13-15-9-11-17(12-10-15)25-32(27,28)29)20-23-19(14-31-20)16-7-5-4-6-8-16;2*1-22(2,3)29-21(26)24-18(13-15-9-11-17(12-10-15)25(27)28)20-23-19(14-30-20)16-7-5-4-6-8-16;1-14(2,3)21-13(18)16-11(12(15)22)8-9-4-6-10(7-5-9)17(19)20;9-6-8(10)7-4-2-1-3-5-7;;;;;;;/h4-12,14,18,25H,13H2,1-3H3,(H,24,26)(H,27,28,29);2*4-12,14,18H,13H2,1-3H3,(H,24,26);4-7,11H,8H2,1-3H3,(H2,15,22)(H,16,18);1-5H,6H2;7*1H4/t3*18-;11-;;;;;;;;/m0000......../s1
InChIKeyBPWUYIIDZVPSEQ-QZZWZPHVSA-N
MW1963.35 g/mol
LogP24.92
Rot. Bonds26

About 2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 157425340) has the molecular formula C95H125BrN12O18S5 and a molecular weight of 1963.35 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID157425340
Molecular FormulaC95H125BrN12O18S5
Molecular Weight1963.35 g/mol
Exact Mass1960.70
IUPAC Name2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESC.C.C.C.C.C.C.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=S.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1.O=C(CBr)c1ccccc1
InChIInChI=1S/C22H25N3O5S2.2C22H23N3O4S.C14H19N3O4S.C8H7BrO.7CH4/c1-22(2,3)30-21(26)24-18(13-15-9-11-17(12-10-15)25-32(27,28)29)20-23-19(14-31-20)16-7-5-4-6-8-16;2*1-22(2,3)29-21(26)24-18(13-15-9-11-17(12-10-15)25(27)28)20-23-19(14-30-20)16-7-5-4-6-8-16;1-14(2,3)21-13(18)16-11(12(15)22)8-9-4-6-10(7-5-9)17(19)20;9-6-8(10)7-4-2-1-3-5-7;;;;;;;/h4-12,14,18,25H,13H2,1-3H3,(H,24,26)(H,27,28,29);2*4-12,14,18H,13H2,1-3H3,(H,24,26);4-7,11H,8H2,1-3H3,(H2,15,22)(H,16,18);1-5H,6H2;7*1H4/t3*18-;11-;;;;;;;;/m0000......../s1
InChIKeyBPWUYIIDZVPSEQ-QZZWZPHVSA-N
XLogP24.92
TPSA430.90 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001963.35
LogP ≤ 524.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid with MolForge

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Related Compounds

[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid
CID 126737533
[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid
CID 71225551
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
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 118357131
[4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66767026
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
[4-[2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 66766743
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
tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate
CID 66695063
[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167156187
[4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid
CID 175296364
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of 2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 157425340) is 2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for 2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for 2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is C.C.C.C.C.C.C.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=S.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1.O=C(CBr)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is BPWUYIIDZVPSEQ-QZZWZPHVSA-N. The full InChI is InChI=1S/C22H25N3O5S2.2C22H23N3O4S.C14H19N3O4S.C8H7BrO.7CH4/c1-22(2,3)30-21(26)24-18(13-15-9-11-17(12-10-15)25-32(27,28)29)20-23-19(14-31-20)16-7-5-4-6-8-16;2*1-22(2,3)29-21(26)24-18(13-15-9-11-17(12-10-15)25(27)28)20-23-19(14-30-20)16-7-5-4-6-8-16;1-14(2,3)21-13(18)16-11(12(15)22)8-9-4-6-10(7-5-9)17(19)20;9-6-8(10)7-4-2-1-3-5-7;;;;;;;/h4-12,14,18,25H,13H2,1-3H3,(H,24,26)(H,27,28,29);2*4-12,14,18H,13H2,1-3H3,(H,24,26);4-7,11H,8H2,1-3H3,(H2,15,22)(H,16,18);1-5H,6H2;7*1H4/t3*18-;11-;;;;;;;;/m0000......../s1.
What are the key properties of 2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 1963.35 g/mol, XLogP of 24.92, 26 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 157425340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).