tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C100H127BBrN15O18 — CID 160958438

About tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 160958438) has the molecular formula C100H127BBrN15O18 and a molecular weight of 1917.92 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 160958438
• Molecular Formula: C100H127BBrN15O18
• Molecular Weight: 1917.92 g/mol
• Exact Mass: 1915.88
• IUPAC Name: tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=O)c1ccc(Br)cc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)OC(C)(C)C)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C33H41N5O6.C28H33N5O4.C26H37BN4O5.C13H16BrNO3/c1-20(2)28(37-32(42)43-6)30(40)38-17-7-8-26(38)29-34-18-25(36-29)23-13-9-21(10-14-23)22-11-15-24(16-12-22)27(39)19-35-31(41)44-33(3,4)5;1-17(2)25(32-28(36)37-3)27(35)33-14-4-5-23(33)26-30-16-22(31-26)20-10-6-18(7-11-20)19-8-12-21(13-9-19)24(34)15-29;1-16(2)21(30-24(33)34-7)23(32)31-14-8-9-20(31)22-28-15-19(29-22)17-10-12-18(13-11-17)27-35-25(3,4)26(5,6)36-27;1-13(2,3)18-12(17)15-8-11(16)9-4-6-10(14)7-5-9/h9-16,18,20,26,28H,7-8,17,19H2,1-6H3,(H,34,36)(H,35,41)(H,37,42);6-13,16-17,23,25H,4-5,14-15,29H2,1-3H3,(H,30,31)(H,32,36);10-13,15-16,20-21H,8-9,14H2,1-7H3,(H,28,29)(H,30,33);4-7H,8H2,1-3H3,(H,15,17)/t26-,28-;23-,25-;20-,21-;/m000./s1
• InChIKey: SWRWMKPHRMRNFQ-MAGBEEQBSA-N
• XLogP: 16.00
• TPSA: 434.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1917.92
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 160958438) is tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)NCC(=O)c1ccc(Br)cc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)OC(C)(C)C)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is SWRWMKPHRMRNFQ-MAGBEEQBSA-N. The full InChI is InChI=1S/C33H41N5O6.C28H33N5O4.C26H37BN4O5.C13H16BrNO3/c1-20(2)28(37-32(42)43-6)30(40)38-17-7-8-26(38)29-34-18-25(36-29)23-13-9-21(10-14-23)22-11-15-24(16-12-22)27(39)19-35-31(41)44-33(3,4)5;1-17(2)25(32-28(36)37-3)27(35)33-14-4-5-23(33)26-30-16-22(31-26)20-10-6-18(7-11-20)19-8-12-21(13-9-19)24(34)15-29;1-16(2)21(30-24(33)34-7)23(32)31-14-8-9-20(31)22-28-15-19(29-22)17-10-12-18(13-11-17)27-35-25(3,4)26(5,6)36-27;1-13(2,3)18-12(17)15-8-11(16)9-4-6-10(14)7-5-9/h9-16,18,20,26,28H,7-8,17,19H2,1-6H3,(H,34,36)(H,35,41)(H,37,42);6-13,16-17,23,25H,4-5,14-15,29H2,1-3H3,(H,30,31)(H,32,36);10-13,15-16,20-21H,8-9,14H2,1-7H3,(H,28,29)(H,30,33);4-7H,8H2,1-3H3,(H,15,17)/t26-,28-;23-,25-;20-,21-;/m000./s1.

What are the key properties of tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 1917.92 g/mol, XLogP of 16.00, 26 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 160958438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).