5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C96H114N12O10 — CID 162214429

About 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 162214429) has the molecular formula C96H114N12O10 and a molecular weight of 1596.04 g/mol. Its IUPAC name is 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 162214429
• Molecular Formula: C96H114N12O10
• Molecular Weight: 1596.04 g/mol
• Exact Mass: 1594.88
• IUPAC Name: 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4CC3)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.c1cc(-c2ccc(-c3ccc4c(c3)CC([C@@H]3CCCN3)=N4)c3c2C2CCC3CC2)ccc1-c1cnc(C2CCCC2)[nH]1
• InChI: InChI=1S/C51H61N7O6.C38H40N4.C7H13NO4/c1-28(2)45(55-50(61)63-5)48(59)57-23-7-9-41(57)39-26-35-25-34(19-22-38(35)53-39)37-21-20-36(43-32-15-17-33(18-16-32)44(37)43)30-11-13-31(14-12-30)40-27-52-47(54-40)42-10-8-24-58(42)49(60)46(29(3)4)56-51(62)64-6;1-2-5-27(4-1)38-40-22-35(42-38)24-9-7-23(8-10-24)30-16-17-31(37-26-13-11-25(12-14-26)36(30)37)28-15-18-32-29(20-28)21-34(41-32)33-6-3-19-39-33;1-4(2)5(6(9)10)8-7(11)12-3/h11-14,19-22,25,27-29,32-33,41-42,45-46H,7-10,15-18,23-24,26H2,1-6H3,(H,52,54)(H,55,61)(H,56,62);7-10,15-18,20,22,25-27,33,39H,1-6,11-14,19,21H2,(H,40,42);4-5H,1-3H3,(H,8,11)(H,9,10)/t32?,33?,41-,42-,45-,46-;25?,26?,33-;5-/m000/s1
• InChIKey: ZTGVPTNKWCYQEM-DJGAPVSBSA-N
• XLogP: 18.87
• TPSA: 287.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1596.04
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 162214429) is 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4CC3)cc2C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.c1cc(-c2ccc(-c3ccc4c(c3)CC([C@@H]3CCCN3)=N4)c3c2C2CCC3CC2)ccc1-c1cnc(C2CCCC2)[nH]1.

What is the InChIKey of 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZTGVPTNKWCYQEM-DJGAPVSBSA-N. The full InChI is InChI=1S/C51H61N7O6.C38H40N4.C7H13NO4/c1-28(2)45(55-50(61)63-5)48(59)57-23-7-9-41(57)39-26-35-25-34(19-22-38(35)53-39)37-21-20-36(43-32-15-17-33(18-16-32)44(37)43)30-11-13-31(14-12-30)40-27-52-47(54-40)42-10-8-24-58(42)49(60)46(29(3)4)56-51(62)64-6;1-2-5-27(4-1)38-40-22-35(42-38)24-9-7-23(8-10-24)30-16-17-31(37-26-13-11-25(12-14-26)36(30)37)28-15-18-32-29(20-28)21-34(41-32)33-6-3-19-39-33;1-4(2)5(6(9)10)8-7(11)12-3/h11-14,19-22,25,27-29,32-33,41-42,45-46H,7-10,15-18,23-24,26H2,1-6H3,(H,52,54)(H,55,61)(H,56,62);7-10,15-18,20,22,25-27,33,39H,1-6,11-14,19,21H2,(H,40,42);4-5H,1-3H3,(H,8,11)(H,9,10)/t32?,33?,41-,42-,45-,46-;25?,26?,33-;5-/m000/s1.

What are the key properties of 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1596.04 g/mol, XLogP of 18.87, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162214429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).