tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate

C107H118N16O15 — CID 157376614

About tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 157376614) has the molecular formula C107H118N16O15 and a molecular weight of 1868.22 g/mol. Its IUPAC name is tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 157376614
• Molecular Formula: C107H118N16O15
• Molecular Weight: 1868.22 g/mol
• Exact Mass: 1866.90
• IUPAC Name: tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C51H54N8O6.C46H53N7O5.C10H11NO4/c1-29(2)42(56-49(62)64-3)48(61)59-38-19-18-37(24-38)44(59)46-53-26-39(55-46)31-12-10-30(11-13-31)33-14-15-35-23-36(17-16-34(35)22-33)40-27-52-45(54-40)41-25-51(20-21-51)28-58(41)47(60)43(57-50(63)65-4)32-8-6-5-7-9-32;1-26(2)38(51-43(55)57-6)42(54)53-34-16-15-33(21-34)39(53)41-48-23-35(50-41)28-9-7-27(8-10-28)29-11-12-31-20-32(14-13-30(31)19-29)36-24-47-40(49-36)37-22-46(17-18-46)25-52(37)44(56)58-45(3,4)5;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h5-17,22-23,26-27,29,37-38,41-44H,18-21,24-25,28H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63);7-14,19-20,23-24,26,33-34,37-39H,15-18,21-22,25H2,1-6H3,(H,47,49)(H,48,50)(H,51,55);2-6,8H,1H3,(H,11,14)(H,12,13)/t37-,38+,41-,42-,43?,44-;33-,34+,37-,38-,39-;8-/m001/s1
• InChIKey: BKJZLVIGEOQNDQ-NBJOWVAUSA-N
• XLogP: 19.22
• TPSA: 395.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.22
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	9
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 (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate (CID 157376614) is tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is BKJZLVIGEOQNDQ-NBJOWVAUSA-N. The full InChI is InChI=1S/C51H54N8O6.C46H53N7O5.C10H11NO4/c1-29(2)42(56-49(62)64-3)48(61)59-38-19-18-37(24-38)44(59)46-53-26-39(55-46)31-12-10-30(11-13-31)33-14-15-35-23-36(17-16-34(35)22-33)40-27-52-45(54-40)41-25-51(20-21-51)28-58(41)47(60)43(57-50(63)65-4)32-8-6-5-7-9-32;1-26(2)38(51-43(55)57-6)42(54)53-34-16-15-33(21-34)39(53)41-48-23-35(50-41)28-9-7-27(8-10-28)29-11-12-31-20-32(14-13-30(31)19-29)36-24-47-40(49-36)37-22-46(17-18-46)25-52(37)44(56)58-45(3,4)5;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h5-17,22-23,26-27,29,37-38,41-44H,18-21,24-25,28H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63);7-14,19-20,23-24,26,33-34,37-39H,15-18,21-22,25H2,1-6H3,(H,47,49)(H,48,50)(H,51,55);2-6,8H,1H3,(H,11,14)(H,12,13)/t37-,38+,41-,42-,43?,44-;33-,34+,37-,38-,39-;8-/m001/s1.

What are the key properties of tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 1868.22 g/mol, XLogP of 19.22, 22 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 157376614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).