tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride

C77H101ClN12O8S6 — CID 159580981

About tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride

tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride (PubChem CID 159580981) has the molecular formula C77H101ClN12O8S6 and a molecular weight of 1550.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride
• PubChem CID: 159580981
• Molecular Formula: C77H101ClN12O8S6
• Molecular Weight: 1550.59 g/mol
• Exact Mass: 1548.59
• IUPAC Name: tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)ccc4c3)cc2[nH]1)C(C)C.Cl.S.S.S.S.S.S
• InChI: InChI=1S/C41H48N6O5.C36H40N6O3.ClH.6H2S/c1-24(2)36(45-39(49)51-6)38(48)46-17-8-10-35(46)37-43-31-16-15-29(21-32(31)44-37)27-12-11-26-20-28(14-13-25(26)19-27)30-22-33(42-23-30)34-9-7-18-47(34)40(50)52-41(3,4)5;1-21(2)33(41-36(44)45-3)35(43)42-15-5-7-32(42)34-39-29-13-12-26(18-31(29)40-34)24-9-8-23-17-25(11-10-22(23)16-24)27-19-30(38-20-27)28-6-4-14-37-28;;;;;;;/h11-16,19-21,23-24,34-36H,7-10,17-18,22H2,1-6H3,(H,43,44)(H,45,49);8-13,16-18,20-21,28,32-33,37H,4-7,14-15,19H2,1-3H3,(H,39,40)(H,41,44);1H;6*1H2/t34-,35-,36-;28-,32-,33-;;;;;;;/m00......./s1
• InChIKey: VCFRGTSDOWPYQI-XMBRCFFYSA-N
• XLogP: 15.48
• TPSA: 240.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.59
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride?

The IUPAC name of tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride (CID 159580981) is tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride.

What is the SMILES notation for tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride?

The canonical SMILES for tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)ccc4c3)cc2[nH]1)C(C)C.Cl.S.S.S.S.S.S.

What is the InChIKey of tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride?

The InChIKey is VCFRGTSDOWPYQI-XMBRCFFYSA-N. The full InChI is InChI=1S/C41H48N6O5.C36H40N6O3.ClH.6H2S/c1-24(2)36(45-39(49)51-6)38(48)46-17-8-10-35(46)37-43-31-16-15-29(21-32(31)44-37)27-12-11-26-20-28(14-13-25(26)19-27)30-22-33(42-23-30)34-9-7-18-47(34)40(50)52-41(3,4)5;1-21(2)33(41-36(44)45-3)35(43)42-15-5-7-32(42)34-39-29-13-12-26(18-31(29)40-34)24-9-8-23-17-25(11-10-22(23)16-24)27-19-30(38-20-27)28-6-4-14-37-28;;;;;;;/h11-16,19-21,23-24,34-36H,7-10,17-18,22H2,1-6H3,(H,43,44)(H,45,49);8-13,16-18,20-21,28,32-33,37H,4-7,14-15,19H2,1-3H3,(H,39,40)(H,41,44);1H;6*1H2/t34-,35-,36-;28-,32-,33-;;;;;;;/m00......./s1.

What are the key properties of tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride?

tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride has a molecular weight of 1550.59 g/mol, XLogP of 15.48, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;sulfane;hydrochloride is sourced from PubChem (CID 159580981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).