tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate

C36H36BrClN4O8S — CID 132563040

IUPACtert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@H](Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C36H36BrClN4O8S/c1-36(2,3)50-35(44)41-22-28(49-27-15-11-25(12-16-27)24-7-5-4-6-8-24)20-32(41)34(43)39-33(19-23-9-13-26(37)14-10-23)40-51(47,48)29-17-18-30(38)31(21-29)42(45)46/h4-18,21,28,32-33,40H,19-20,22H2,1-3H3,(H,39,43)/t28-,32-,33-/m0/s1
InChIKeyJKYZXQOFHBDJSQ-RMFXYIPJSA-N
MW800.13 g/mol
LogP7.10
Rot. Bonds11

About tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate (PubChem CID 132563040) has the molecular formula C36H36BrClN4O8S and a molecular weight of 800.13 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
PubChem CID132563040
Molecular FormulaC36H36BrClN4O8S
Molecular Weight800.13 g/mol
Exact Mass798.11
IUPAC Nametert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@H](Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C36H36BrClN4O8S/c1-36(2,3)50-35(44)41-22-28(49-27-15-11-25(12-16-27)24-7-5-4-6-8-24)20-32(41)34(43)39-33(19-23-9-13-26(37)14-10-23)40-51(47,48)29-17-18-30(38)31(21-29)42(45)46/h4-18,21,28,32-33,40H,19-20,22H2,1-3H3,(H,39,43)/t28-,32-,33-/m0/s1
InChIKeyJKYZXQOFHBDJSQ-RMFXYIPJSA-N
XLogP7.10
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.13
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate (CID 132563040) is tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@H](Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is JKYZXQOFHBDJSQ-RMFXYIPJSA-N. The full InChI is InChI=1S/C36H36BrClN4O8S/c1-36(2,3)50-35(44)41-22-28(49-27-15-11-25(12-16-27)24-7-5-4-6-8-24)20-32(41)34(43)39-33(19-23-9-13-26(37)14-10-23)40-51(47,48)29-17-18-30(38)31(21-29)42(45)46/h4-18,21,28,32-33,40H,19-20,22H2,1-3H3,(H,39,43)/t28-,32-,33-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 800.13 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[(1S)-2-(4-bromophenyl)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 132563040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).