methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C66H77BrN10O9 — CID 159620545

About methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159620545) has the molecular formula C66H77BrN10O9 and a molecular weight of 1234.31 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159620545
• Molecular Formula: C66H77BrN10O9
• Molecular Weight: 1234.31 g/mol
• Exact Mass: 1232.51
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5Cc6ccccc6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C
• InChI: InChI=1S/C45H51N7O6.C21H26BrN3O3/c1-26(2)39(49-44(55)57-5)42(53)51-21-9-12-37(51)34-22-33(24-46-34)30-15-13-28(14-16-30)29-17-19-31(20-18-29)35-25-47-41(48-35)38-23-32-10-7-8-11-36(32)52(38)43(54)40(27(3)4)50-45(56)58-6;1-13(2)19(24-21(27)28-3)20(26)25-10-4-5-18(25)17-11-15(12-23-17)14-6-8-16(22)9-7-14/h7-8,10-11,13-20,24-27,37-40H,9,12,21-23H2,1-6H3,(H,47,48)(H,49,55)(H,50,56);6-9,12-13,18-19H,4-5,10-11H2,1-3H3,(H,24,27)/t37-,38-,39?,40-;18-,19-/m00/s1
• InChIKey: MNVCWRZSYBTGQQ-CTSZBQCRSA-N
• XLogP: 11.32
• TPSA: 229.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.31
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159620545) is methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5Cc6ccccc6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MNVCWRZSYBTGQQ-CTSZBQCRSA-N. The full InChI is InChI=1S/C45H51N7O6.C21H26BrN3O3/c1-26(2)39(49-44(55)57-5)42(53)51-21-9-12-37(51)34-22-33(24-46-34)30-15-13-28(14-16-30)29-17-19-31(20-18-29)35-25-47-41(48-35)38-23-32-10-7-8-11-36(32)52(38)43(54)40(27(3)4)50-45(56)58-6;1-13(2)19(24-21(27)28-3)20(26)25-10-4-5-18(25)17-11-15(12-23-17)14-6-8-16(22)9-7-14/h7-8,10-11,13-20,24-27,37-40H,9,12,21-23H2,1-6H3,(H,47,48)(H,49,55)(H,50,56);6-9,12-13,18-19H,4-5,10-11H2,1-3H3,(H,24,27)/t37-,38-,39?,40-;18-,19-/m00/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1234.31 g/mol, XLogP of 11.32, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3-dihydroindol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159620545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).