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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate

C95H106N20O15 — CID 160883677

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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate

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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate (PubChem CID 160883677) has the molecular formula C95H106N20O15 and a molecular weight of 1768.02 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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate.

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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate
• PubChem CID: 160883677
• Molecular Formula: C95H106N20O15
• Molecular Weight: 1768.02 g/mol
• Exact Mass: 1766.81
• 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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1cnccn1.COC(=O)NC(C(=O)O)c1cnccn1.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/C45H48N10O6.C42H49N7O5.C8H9N3O4/c1-26(2)38(52-44(58)60-3)42(56)54-19-5-7-36(54)41-49-25-34(51-41)32-16-15-30-21-29(13-14-31(30)22-32)27-9-11-28(12-10-27)33-24-48-40(50-33)37-8-6-20-55(37)43(57)39(53-45(59)61-4)35-23-46-17-18-47-35;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;1-15-8(14)11-6(7(12)13)5-4-9-2-3-10-5/h9-18,21-26,36-39H,5-8,19-20H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);11-18,21-25,34-36H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,51);2-4,6H,1H3,(H,11,14)(H,12,13)/t36-,37-,38-,39?;34-,35-,36-;/m00./s1
• InChIKey: SNIWBWYLQLNUSM-XQCZTMRHSA-N
• XLogP: 15.24
• TPSA: 447.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1768.02
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate?

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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate (CID 160883677) 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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate.

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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate?

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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)c1cnccn1.COC(=O)NC(C(=O)O)c1cnccn1.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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate?

The InChIKey is SNIWBWYLQLNUSM-XQCZTMRHSA-N. The full InChI is InChI=1S/C45H48N10O6.C42H49N7O5.C8H9N3O4/c1-26(2)38(52-44(58)60-3)42(56)54-19-5-7-36(54)41-49-25-34(51-41)32-16-15-30-21-29(13-14-31(30)22-32)27-9-11-28(12-10-27)33-24-48-40(50-33)37-8-6-20-55(37)43(57)39(53-45(59)61-4)35-23-46-17-18-47-35;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;1-15-8(14)11-6(7(12)13)5-4-9-2-3-10-5/h9-18,21-26,36-39H,5-8,19-20H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);11-18,21-25,34-36H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,51);2-4,6H,1H3,(H,11,14)(H,12,13)/t36-,37-,38-,39?;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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate?

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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate has a molecular weight of 1768.02 g/mol, XLogP of 15.24, 22 rotatable bonds, 9 hydrogen bond donors, and 22 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-pyrazin-2-ylacetic 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]-2-oxo-1-pyrazin-2-ylethyl]carbamate is sourced from PubChem (CID 160883677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).