benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C184H199N31O14 — CID 158559772

About benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158559772) has the molecular formula C184H199N31O14 and a molecular weight of 3068.82 g/mol. Its IUPAC name is benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158559772
• Molecular Formula: C184H199N31O14
• Molecular Weight: 3068.82 g/mol
• Exact Mass: 3066.58
• IUPAC Name: benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)cnc4c3)cc2[nH]1.CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)cnc4c3)cc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)ccc3c2)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cnc4c3)cc2)[nH]1)C(C)C.O=C(OCc1ccccc1)N1CCC[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)ccc3c2)C1
• InChI: InChI=1S/C43H51N9O6.C39H37N5O2.C36H39N5O2.2C33H36N6O2/c1-24(2)36(49-42(55)57-5)40(53)51-17-7-9-34(51)38-45-22-32(47-38)27-13-11-26(12-14-27)28-15-16-29-19-30(21-44-31(29)20-28)33-23-46-39(48-33)35-10-8-18-52(35)41(54)37(25(3)4)50-43(56)58-6;45-39(46-25-26-7-2-1-3-8-26)44-18-6-11-37(44)35-21-33(23-41-35)32-19-31-17-16-30(20-34(31)40-22-32)27-12-14-28(15-13-27)36-24-42-38(43-36)29-9-4-5-10-29;1-36(2,3)43-35(42)41-16-6-9-33(41)31-19-29(21-38-31)28-17-27-15-14-26(18-30(27)37-20-28)23-10-12-24(13-11-23)32-22-39-34(40-32)25-7-4-5-8-25;2*1-33(2,3)41-32(40)39-14-6-9-29(39)31-36-25-13-12-22(17-27(25)37-31)21-10-11-23-15-24(18-34-26(23)16-21)28-19-35-30(38-28)20-7-4-5-8-20/h11-16,19-25,34-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1-3,7-8,12-17,19-20,22-24,29,37H,4-6,9-11,18,21,25H2,(H,42,43);10-15,17-18,20-22,25,33H,4-9,16,19H2,1-3H3,(H,39,40);2*10-13,15-20,29H,4-9,14H2,1-3H3,(H,35,38)(H,36,37)/t34-,35-,36-,37-;37-;33-;;/m000../s1
• InChIKey: HQSTUWITXLZDQK-ZOIXAKOTSA-N
• XLogP: 40.04
• TPSA: 554.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3068.82
LogP ≤ 5	40.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158559772) is benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)cnc4c3)cc2[nH]1.CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)cnc4c3)cc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)ccc3c2)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cnc4c3)cc2)[nH]1)C(C)C.O=C(OCc1ccccc1)N1CCC[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)ccc3c2)C1.

What is the InChIKey of benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HQSTUWITXLZDQK-ZOIXAKOTSA-N. The full InChI is InChI=1S/C43H51N9O6.C39H37N5O2.C36H39N5O2.2C33H36N6O2/c1-24(2)36(49-42(55)57-5)40(53)51-17-7-9-34(51)38-45-22-32(47-38)27-13-11-26(12-14-27)28-15-16-29-19-30(21-44-31(29)20-28)33-23-46-39(48-33)35-10-8-18-52(35)41(54)37(25(3)4)50-43(56)58-6;45-39(46-25-26-7-2-1-3-8-26)44-18-6-11-37(44)35-21-33(23-41-35)32-19-31-17-16-30(20-34(31)40-22-32)27-12-14-28(15-13-27)36-24-42-38(43-36)29-9-4-5-10-29;1-36(2,3)43-35(42)41-16-6-9-33(41)31-19-29(21-38-31)28-17-27-15-14-26(18-30(27)37-20-28)23-10-12-24(13-11-23)32-22-39-34(40-32)25-7-4-5-8-25;2*1-33(2,3)41-32(40)39-14-6-9-29(39)31-36-25-13-12-22(17-27(25)37-31)21-10-11-23-15-24(18-34-26(23)16-21)28-19-35-30(38-28)20-7-4-5-8-20/h11-16,19-25,34-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1-3,7-8,12-17,19-20,22-24,29,37H,4-6,9-11,18,21,25H2,(H,42,43);10-15,17-18,20-22,25,33H,4-9,16,19H2,1-3H3,(H,39,40);2*10-13,15-20,29H,4-9,14H2,1-3H3,(H,35,38)(H,36,37)/t34-,35-,36-,37-;37-;33-;;/m000../s1.

What are the key properties of benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3068.82 g/mol, XLogP of 40.04, 31 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158559772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).