tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C103H124N14O15 — CID 158439712

About tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158439712) has the molecular formula C103H124N14O15 and a molecular weight of 1798.21 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158439712
• Molecular Formula: C103H124N14O15
• Molecular Weight: 1798.21 g/mol
• Exact Mass: 1796.94
• IUPAC Name: tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)C6CC6)c6ccccc6)C5)cc4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)C5)cc4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.O=C(O)C1CC1
• InChI: InChI=1S/C50H61N7O7.C49H57N7O6.C4H6O2/c1-30(2)43(54-48(60)63-8)46(58)57-28-32(29-62-7)23-42(57)45-52-26-40(53-45)36-20-18-34(19-21-36)33-14-16-35(17-15-33)38-24-39(51-25-38)41-22-31(3)27-56(41)47(59)44(37-12-10-9-11-13-37)55-49(61)64-50(4,5)6;1-29(2)43(54-49(60)62-5)47(58)56-27-31(28-61-4)22-42(56)45-51-25-40(52-45)35-17-15-33(16-18-35)32-11-13-34(14-12-32)38-23-39(50-24-38)41-21-30(3)26-55(41)48(59)44(36-9-7-6-8-10-36)53-46(57)37-19-20-37;5-4(6)3-1-2-3/h9-21,25-26,30-32,41-44H,22-24,27-29H2,1-8H3,(H,52,53)(H,54,60)(H,55,61);6-18,24-25,29-31,37,41-44H,19-23,26-28H2,1-5H3,(H,51,52)(H,53,57)(H,54,60);3H,1-2H2,(H,5,6)/t31-,32-,41-,42-,43-,44+;30-,31-,41-,42-,43-,44+;/m00./s1
• InChIKey: HCQXDQPFOUKOQJ-IJRVSUMUSA-N
• XLogP: 16.18
• TPSA: 363.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1798.21
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	7
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 N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158439712) is tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)C6CC6)c6ccccc6)C5)cc4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)C5)cc4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.O=C(O)C1CC1.

What is the InChIKey of tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HCQXDQPFOUKOQJ-IJRVSUMUSA-N. The full InChI is InChI=1S/C50H61N7O7.C49H57N7O6.C4H6O2/c1-30(2)43(54-48(60)63-8)46(58)57-28-32(29-62-7)23-42(57)45-52-26-40(53-45)36-20-18-34(19-21-36)33-14-16-35(17-15-33)38-24-39(51-25-38)41-22-31(3)27-56(41)47(59)44(37-12-10-9-11-13-37)55-49(61)64-50(4,5)6;1-29(2)43(54-49(60)62-5)47(58)56-27-31(28-61-4)22-42(56)45-51-25-40(52-45)35-17-15-33(16-18-35)32-11-13-34(14-12-32)38-23-39(50-24-38)41-21-30(3)26-55(41)48(59)44(36-9-7-6-8-10-36)53-46(57)37-19-20-37;5-4(6)3-1-2-3/h9-21,25-26,30-32,41-44H,22-24,27-29H2,1-8H3,(H,52,53)(H,54,60)(H,55,61);6-18,24-25,29-31,37,41-44H,19-23,26-28H2,1-5H3,(H,51,52)(H,53,57)(H,54,60);3H,1-2H2,(H,5,6)/t31-,32-,41-,42-,43-,44+;30-,31-,41-,42-,43-,44+;/m00./s1.

What are the key properties of tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1798.21 g/mol, XLogP of 16.18, 28 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158439712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).