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)

C93H111BrN14O23S4 — CID 162187115

About 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)

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) (PubChem CID 162187115) has the molecular formula C93H111BrN14O23S4 and a molecular weight of 2001.16 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 162187115
• Molecular Formula: C93H111BrN14O23S4
• Molecular Weight: 2001.16 g/mol
• Exact Mass: 1998.60
• IUPAC Name: 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)
• SMILES: CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)CBr.CCc1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)cs1.CCc1nc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)cs1.CCc1nc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)cs1
• InChI: InChI=1S/C24H28N4O6S2.2C24H26N4O5S.C15H19BrN2O5.C6H12O2/c1-3-22-25-21(15-35-22)19(13-17-9-11-18(12-10-17)28-36(31,32)33)26-23(29)20(27-24(30)34-2)14-16-7-5-4-6-8-16;2*1-3-22-25-21(15-34-22)19(13-17-9-11-18(12-10-17)28(31)32)26-23(29)20(27-24(30)33-2)14-16-7-5-4-6-8-16;1-15(2,3)23-14(20)17-12(13(19)9-16)8-10-4-6-11(7-5-10)18(21)22;1-5(7)8-6(2,3)4/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,31,32,33);2*4-12,15,19-20H,3,13-14H2,1-2H3,(H,26,29)(H,27,30);4-7,12H,8-9H2,1-3H3,(H,17,20);1-4H3/t3*19-,20-;12-;/m0000./s1
• InChIKey: ZPULAPFFODYKCC-LPONGPOFSA-N
• XLogP: 15.59
• TPSA: 518.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 37
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2001.16
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

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'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)CBr.CCc1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)cs1.CCc1nc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)cs1.CCc1nc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)cs1.

What is the InChIKey of 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)?

The InChIKey is ZPULAPFFODYKCC-LPONGPOFSA-N. The full InChI is InChI=1S/C24H28N4O6S2.2C24H26N4O5S.C15H19BrN2O5.C6H12O2/c1-3-22-25-21(15-35-22)19(13-17-9-11-18(12-10-17)28-36(31,32)33)26-23(29)20(27-24(30)34-2)14-16-7-5-4-6-8-16;2*1-3-22-25-21(15-34-22)19(13-17-9-11-18(12-10-17)28(31)32)26-23(29)20(27-24(30)33-2)14-16-7-5-4-6-8-16;1-15(2,3)23-14(20)17-12(13(19)9-16)8-10-4-6-11(7-5-10)18(21)22;1-5(7)8-6(2,3)4/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,31,32,33);2*4-12,15,19-20H,3,13-14H2,1-2H3,(H,26,29)(H,27,30);4-7,12H,8-9H2,1-3H3,(H,17,20);1-4H3/t3*19-,20-;12-;/m0000./s1.

What are the key properties of 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)?

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) has a molecular weight of 2001.16 g/mol, XLogP of 15.59, 37 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 162187115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).