methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate

C96H118BBrN14O14 — CID 159425335

About methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate

methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (PubChem CID 159425335) has the molecular formula C96H118BBrN14O14 and a molecular weight of 1782.80 g/mol. Its IUPAC name is methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
• PubChem CID: 159425335
• Molecular Formula: C96H118BBrN14O14
• Molecular Weight: 1782.80 g/mol
• Exact Mass: 1780.82
• IUPAC Name: methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
• SMILES: C.C.COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.COC(=O)N[C@@H](C)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)C1.COC(=O)N[C@@H](C)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1
• InChI: InChI=1S/C45H51N7O6.C31H38BN3O5.C18H21BrN4O3.2CH4/c1-25(2)39(50-45(56)58-5)43(54)51-18-6-7-38(51)41-47-24-37(49-41)28-10-8-27(9-11-28)29-12-13-31-20-32(15-14-30(31)19-29)34-22-36(46-23-34)40-33-16-17-35(21-33)52(40)42(53)26(3)48-44(55)57-4;1-18(34-29(37)38-6)28(36)35-25-12-10-22(15-25)27(35)26-16-23(17-33-26)20-7-8-21-14-24(11-9-19(21)13-20)32-39-30(2,3)31(4,5)40-32;1-11(21-18(25)26-2)17(24)23-9-3-4-15(23)16-20-10-14(22-16)12-5-7-13(19)8-6-12;;/h8-15,19-20,23-26,33,35,38-40H,6-7,16-18,21-22H2,1-5H3,(H,47,49)(H,48,55)(H,50,56);7-9,11,13-14,17-18,22,25,27H,10,12,15-16H2,1-6H3,(H,34,37);5-8,10-11,15H,3-4,9H2,1-2H3,(H,20,22)(H,21,25);2*1H4/t26-,33-,35+,38-,39-,40-;18-,22-,25+,27-;11-,15-;;/m000../s1
• InChIKey: LQGWIKDPGUOSPY-TVWFDVKVSA-N
• XLogP: 16.22
• TPSA: 335.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1782.80
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The IUPAC name of methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (CID 159425335) is methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.

What is the SMILES notation for methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The canonical SMILES for methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is C.C.COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.COC(=O)N[C@@H](C)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)C1.COC(=O)N[C@@H](C)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1.

What is the InChIKey of methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The InChIKey is LQGWIKDPGUOSPY-TVWFDVKVSA-N. The full InChI is InChI=1S/C45H51N7O6.C31H38BN3O5.C18H21BrN4O3.2CH4/c1-25(2)39(50-45(56)58-5)43(54)51-18-6-7-38(51)41-47-24-37(49-41)28-10-8-27(9-11-28)29-12-13-31-20-32(15-14-30(31)19-29)34-22-36(46-23-34)40-33-16-17-35(21-33)52(40)42(53)26(3)48-44(55)57-4;1-18(34-29(37)38-6)28(36)35-25-12-10-22(15-25)27(35)26-16-23(17-33-26)20-7-8-21-14-24(11-9-19(21)13-20)32-39-30(2,3)31(4,5)40-32;1-11(21-18(25)26-2)17(24)23-9-3-4-15(23)16-20-10-14(22-16)12-5-7-13(19)8-6-12;;/h8-15,19-20,23-26,33,35,38-40H,6-7,16-18,21-22H2,1-5H3,(H,47,49)(H,48,55)(H,50,56);7-9,11,13-14,17-18,22,25,27H,10,12,15-16H2,1-6H3,(H,34,37);5-8,10-11,15H,3-4,9H2,1-2H3,(H,20,22)(H,21,25);2*1H4/t26-,33-,35+,38-,39-,40-;18-,22-,25+,27-;11-,15-;;/m000../s1.

What are the key properties of methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate has a molecular weight of 1782.80 g/mol, XLogP of 16.22, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-oxo-1-[(1R,3S,4S)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 159425335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).