tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate

C102H113F3N16O15 — CID 158390662

About tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate

tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate (PubChem CID 158390662) has the molecular formula C102H113F3N16O15 and a molecular weight of 1860.12 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 158390662
• Molecular Formula: C102H113F3N16O15
• Molecular Weight: 1860.12 g/mol
• Exact Mass: 1858.85
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate
• SMILES: COC(=O)NC(C(=O)O)c1cccc(C(F)(F)F)c1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(c6cccc(C)c6)N(C)C(=O)OC)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C49H54N8O6.C42H49N7O5.C11H10F3NO4/c1-29(2)42(54-48(60)62-5)46(58)56-22-8-12-40(56)44-51-28-39(53-44)36-21-20-34-25-33(18-19-35(34)26-36)31-14-16-32(17-15-31)38-27-50-45(52-38)41-13-9-23-57(41)47(59)43(55(4)49(61)63-6)37-11-7-10-30(3)24-37;1-25(2)36(47-40(51)53-6)39(50)48-19-7-9-34(48)37-44-24-33(46-37)31-18-17-29-21-28(15-16-30(29)22-31)26-11-13-27(14-12-26)32-23-43-38(45-32)35-10-8-20-49(35)41(52)54-42(3,4)5;1-19-10(18)15-8(9(16)17)6-3-2-4-7(5-6)11(12,13)14/h7,10-11,14-21,24-29,40-43H,8-9,12-13,22-23H2,1-6H3,(H,50,52)(H,51,53)(H,54,60);11-18,21-25,34-36H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,51);2-5,8H,1H3,(H,15,18)(H,16,17)/t40-,41-,42-,43?;34-,35-,36-;/m00./s1
• InChIKey: GWXQHQJYISHZSE-RNNXOAADSA-N
• XLogP: 19.33
• TPSA: 387.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1860.12
LogP ≤ 5	19.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate (CID 158390662) is tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate is COC(=O)NC(C(=O)O)c1cccc(C(F)(F)F)c1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(c6cccc(C)c6)N(C)C(=O)OC)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate?

The InChIKey is GWXQHQJYISHZSE-RNNXOAADSA-N. The full InChI is InChI=1S/C49H54N8O6.C42H49N7O5.C11H10F3NO4/c1-29(2)42(54-48(60)62-5)46(58)56-22-8-12-40(56)44-51-28-39(53-44)36-21-20-34-25-33(18-19-35(34)26-36)31-14-16-32(17-15-31)38-27-50-45(52-38)41-13-9-23-57(41)47(59)43(55(4)49(61)63-6)37-11-7-10-30(3)24-37;1-25(2)36(47-40(51)53-6)39(50)48-19-7-9-34(48)37-44-24-33(46-37)31-18-17-29-21-28(15-16-30(29)22-31)26-11-13-27(14-12-26)32-23-43-38(45-32)35-10-8-20-49(35)41(52)54-42(3,4)5;1-19-10(18)15-8(9(16)17)6-3-2-4-7(5-6)11(12,13)14/h7,10-11,14-21,24-29,40-43H,8-9,12-13,22-23H2,1-6H3,(H,50,52)(H,51,53)(H,54,60);11-18,21-25,34-36H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,51);2-5,8H,1H3,(H,15,18)(H,16,17)/t40-,41-,42-,43?;34-,35-,36-;/m00./s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate?

tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate has a molecular weight of 1860.12 g/mol, XLogP of 19.33, 22 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid;methyl N-[2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(3-methylphenyl)-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 158390662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).