benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C119H158BrCl2F3N24O20S7 — CID 161467985

About benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 161467985) has the molecular formula C119H158BrCl2F3N24O20S7 and a molecular weight of 2676.99 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 161467985
• Molecular Formula: C119H158BrCl2F3N24O20S7
• Molecular Weight: 2676.99 g/mol
• Exact Mass: 2672.86
• IUPAC Name: benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CC[C@H]2CCCNC2)NS(C)(=O)=O)s1.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(F)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1.[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NC(=O)OCc2ccccc2)c1.[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)c1
• InChI: InChI=1S/C35H43ClN6O5S.C28H38BrFN6O5S2.C28H39ClN6O5S2.C28H38F2N6O5S2/c36-27-9-6-25(7-10-27)20-46-28-17-31(33(43)40-18-29-16-26(22-48-29)32(37)38)42(19-28)34(44)30(11-8-23-12-14-39-15-13-23)41-35(45)47-21-24-4-2-1-3-5-24;1-43(39,40)35-23(8-4-17-3-2-10-33-13-17)28(38)36-15-20(41-16-18-5-6-19(29)11-22(18)30)12-24(36)27(37)34-14-21-7-9-25(42-21)26(31)32;1-42(38,39)34-24(7-4-18-8-10-32-11-9-18)28(37)35-15-22(40-16-19-2-5-21(29)6-3-19)13-25(35)27(36)33-14-23-12-20(17-41-23)26(30)31;1-43(39,40)35-23(6-2-17-8-10-33-11-9-17)28(38)36-15-20(41-16-18-3-4-19(29)12-22(18)30)13-24(36)27(37)34-14-21-5-7-25(42-21)26(31)32/h1-7,9-10,16,22-23,28,30-31,39H,8,11-15,17-21H2,(H3,37,38)(H,40,43)(H,41,45);5-7,9,11,17,20,23-24,33,35H,2-4,8,10,12-16H2,1H3,(H3,31,32)(H,34,37);2-3,5-6,12,17-18,22,24-25,32,34H,4,7-11,13-16H2,1H3,(H3,30,31)(H,33,36);3-5,7,12,17,20,23-24,33,35H,2,6,8-11,13-16H2,1H3,(H3,31,32)(H,34,37)/t28-,30-,31+;17-,20-,23-,24+;22-,24-,25+;20-,23-,24+/m1111/s1
• InChIKey: WCRPZCZDFTVYLQ-NJZARATCSA-N
• XLogP: 10.99
• TPSA: 659.00 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 32
• Rotatable Bonds: 53
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2676.99
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 161467985) is benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CC[C@H]2CCCNC2)NS(C)(=O)=O)s1.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(F)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1.[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NC(=O)OCc2ccccc2)c1.[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)c1.

What is the InChIKey of benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is WCRPZCZDFTVYLQ-NJZARATCSA-N. The full InChI is InChI=1S/C35H43ClN6O5S.C28H38BrFN6O5S2.C28H39ClN6O5S2.C28H38F2N6O5S2/c36-27-9-6-25(7-10-27)20-46-28-17-31(33(43)40-18-29-16-26(22-48-29)32(37)38)42(19-28)34(44)30(11-8-23-12-14-39-15-13-23)41-35(45)47-21-24-4-2-1-3-5-24;1-43(39,40)35-23(8-4-17-3-2-10-33-13-17)28(38)36-15-20(41-16-18-5-6-19(29)11-22(18)30)12-24(36)27(37)34-14-21-7-9-25(42-21)26(31)32;1-42(38,39)34-24(7-4-18-8-10-32-11-9-18)28(37)35-15-22(40-16-19-2-5-21(29)6-3-19)13-25(35)27(36)33-14-23-12-20(17-41-23)26(30)31;1-43(39,40)35-23(6-2-17-8-10-33-11-9-17)28(38)36-15-20(41-16-18-3-4-19(29)12-22(18)30)13-24(36)27(37)34-14-21-5-7-25(42-21)26(31)32/h1-7,9-10,16,22-23,28,30-31,39H,8,11-15,17-21H2,(H3,37,38)(H,40,43)(H,41,45);5-7,9,11,17,20,23-24,33,35H,2-4,8,10,12-16H2,1H3,(H3,31,32)(H,34,37);2-3,5-6,12,17-18,22,24-25,32,34H,4,7-11,13-16H2,1H3,(H3,30,31)(H,33,36);3-5,7,12,17,20,23-24,33,35H,2,6,8-11,13-16H2,1H3,(H3,31,32)(H,34,37)/t28-,30-,31+;17-,20-,23-,24+;22-,24-,25+;20-,23-,24+/m1111/s1.

What are the key properties of benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 2676.99 g/mol, XLogP of 10.99, 53 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[(2S,4R)-2-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate;(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 161467985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).