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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C95H104N14O13 — CID 157108306

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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157108306) has the molecular formula C95H104N14O13 and a molecular weight of 1649.96 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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 157108306
• Molecular Formula: C95H104N14O13
• Molecular Weight: 1649.96 g/mol
• Exact Mass: 1648.79
• 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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: 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.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](O)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.O=C(O)[C@H](O)c1ccccc1
• InChI: InChI=1S/C45H47N7O5.C42H49N7O5.C8H8O3/c1-27(2)39(50-45(56)57-3)43(54)51-21-7-11-37(51)41-47-26-36(49-41)34-20-19-32-23-31(17-18-33(32)24-34)28-13-15-29(16-14-28)35-25-46-42(48-35)38-12-8-22-52(38)44(55)40(53)30-9-5-4-6-10-30;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;9-7(8(10)11)6-4-2-1-3-5-6/h4-6,9-10,13-20,23-27,37-40,53H,7-8,11-12,21-22H2,1-3H3,(H,46,48)(H,47,49)(H,50,56);11-18,21-25,34-36H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,51);1-5,7,9H,(H,10,11)/t37-,38-,39-,40+;34-,35-,36-;7-/m001/s1
• InChIKey: AGOCDXQWFKSLLO-BGPLRUEZSA-N
• XLogP: 16.94
• TPSA: 359.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1649.96
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157108306) 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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is 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.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](O)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.O=C(O)[C@H](O)c1ccccc1.

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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AGOCDXQWFKSLLO-BGPLRUEZSA-N. The full InChI is InChI=1S/C45H47N7O5.C42H49N7O5.C8H8O3/c1-27(2)39(50-45(56)57-3)43(54)51-21-7-11-37(51)41-47-26-36(49-41)34-20-19-32-23-31(17-18-33(32)24-34)28-13-15-29(16-14-28)35-25-46-42(48-35)38-12-8-22-52(38)44(55)40(53)30-9-5-4-6-10-30;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;9-7(8(10)11)6-4-2-1-3-5-6/h4-6,9-10,13-20,23-27,37-40,53H,7-8,11-12,21-22H2,1-3H3,(H,46,48)(H,47,49)(H,50,56);11-18,21-25,34-36H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,51);1-5,7,9H,(H,10,11)/t37-,38-,39-,40+;34-,35-,36-;7-/m001/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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1649.96 g/mol, XLogP of 16.94, 20 rotatable bonds, 9 hydrogen bond donors, and 16 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;(2R)-2-hydroxy-2-phenylacetic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157108306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).