[(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C83H104Cl2N16O12S3 — CID 162240057

About [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

[(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 162240057) has the molecular formula C83H104Cl2N16O12S3 and a molecular weight of 1684.95 g/mol. Its IUPAC name is [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 162240057
• Molecular Formula: C83H104Cl2N16O12S3
• Molecular Weight: 1684.95 g/mol
• Exact Mass: 1682.66
• IUPAC Name: [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-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(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.[H]/N=C/OOC[C@H](C(=O)N1C[C@@H](CS)C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C(C)C
• InChI: InChI=1S/C42H52Cl2N8O6S2.C41H52N8O6S/c1-22(2)30(19-57-58-21-45)40(53)51-17-24(20-59)15-31(51)38-46-34(36(43)49-38)27-11-7-25(8-12-27)26-9-13-28(14-10-26)35-37(44)50-39(47-35)32-16-29(60-6)18-52(32)41(54)33(23(3)4)48-42(55)56-5;1-23(2)34(46-40(52)54-5)38(50)48-18-8-9-32(48)36-42-20-30(44-36)27-14-10-25(11-15-27)26-12-16-28(17-13-26)31-21-43-37(45-31)33-19-29(56-7)22-49(33)39(51)35(24(3)4)47-41(53)55-6/h7-14,21-24,29-33,45,59H,15-20H2,1-6H3,(H,46,49)(H,47,50)(H,48,55);10-17,20-21,23-24,29,32-35H,8-9,18-19,22H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/b45-21+;/t24-,29-,30-,31-,32-,33-;29-,32-,33-,34-,35-/m00/s1
• InChIKey: ZWORKRLHNFAMJH-YIQUHNTDSA-N
• XLogP: 15.04
• TPSA: 353.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1684.95
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 162240057) is [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-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(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.[H]/N=C/OOC[C@H](C(=O)N1C[C@@H](CS)C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](SC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C(C)C.

What is the InChIKey of [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZWORKRLHNFAMJH-YIQUHNTDSA-N. The full InChI is InChI=1S/C42H52Cl2N8O6S2.C41H52N8O6S/c1-22(2)30(19-57-58-21-45)40(53)51-17-24(20-59)15-31(51)38-46-34(36(43)49-38)27-11-7-25(8-12-27)26-9-13-28(14-10-26)35-37(44)50-39(47-35)32-16-29(60-6)18-52(32)41(54)33(23(3)4)48-42(55)56-5;1-23(2)34(46-40(52)54-5)38(50)48-18-8-9-32(48)36-42-20-30(44-36)27-14-10-25(11-15-27)26-12-16-28(17-13-26)31-21-43-37(45-31)33-19-29(56-7)22-49(33)39(51)35(24(3)4)47-41(53)55-6/h7-14,21-24,29-33,45,59H,15-20H2,1-6H3,(H,46,49)(H,47,50)(H,48,55);10-17,20-21,23-24,29,32-35H,8-9,18-19,22H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/b45-21+;/t24-,29-,30-,31-,32-,33-;29-,32-,33-,34-,35-/m00/s1.

What are the key properties of [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

[(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1684.95 g/mol, XLogP of 15.04, 28 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(sulfanylmethyl)pyrrolidine-1-carbonyl]-3-methylbutoxy] methanimidate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162240057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).