(2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate

C134H160F5N13O10 — CID 158310449

About (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate

(2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate (PubChem CID 158310449) has the molecular formula C134H160F5N13O10 and a molecular weight of 2207.82 g/mol. Its IUPAC name is (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate.

Molecular Properties

• Compound Name: (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate
• PubChem CID: 158310449
• Molecular Formula: C134H160F5N13O10
• Molecular Weight: 2207.82 g/mol
• Exact Mass: 2206.23
• IUPAC Name: (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate
• SMILES: Cc1cc2occ(CN(C)CC(C(C)C)N(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C.Cc1cc2occ(CN(C)CC(COC(C)C)N(C)Cc3cn(-c4cccc(C(C)(F)F)c4)c4ccccc34)c(=O)c2cc1C.[H]/N=C(\N)N1CCC[C@H](CC(=O)C[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)NCCC(C)C)C1.[H]/N=C(\N)N1CCC[C@H](CC(=O)C[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)OCCC(C)C)C1
• InChI: InChI=1S/C37H43F2N3O3.C35H38F3N3O2.C31H40N4O2.C31H39N3O3/c1-24(2)44-23-31(21-40(6)18-28-22-45-35-16-26(4)25(3)15-33(35)36(28)43)41(7)19-27-20-42(34-14-9-8-13-32(27)34)30-12-10-11-29(17-30)37(5,38)39;1-22(2)32(20-39(5)17-26-21-43-33-15-24(4)23(3)14-30(33)34(26)42)40(6)18-25-19-41(31-13-8-7-12-29(25)31)28-11-9-10-27(16-28)35(36,37)38;1-23(2)16-17-34-30(37)28(21-29(36)20-27-9-6-18-35(22-27)31(32)33)19-26-14-12-25(13-15-26)11-10-24-7-4-3-5-8-24;1-23(2)16-18-37-30(36)28(21-29(35)20-27-9-6-17-34(22-27)31(32)33)19-26-14-12-25(13-15-26)11-10-24-7-4-3-5-8-24/h8-17,20,22,24,31H,18-19,21,23H2,1-7H3;7-16,19,21-22,32H,17-18,20H2,1-6H3;3-5,7-8,12-15,23,27-28H,6,9,16-22H2,1-2H3,(H3,32,33)(H,34,37);3-5,7-8,12-15,23,27-28H,6,9,16-22H2,1-2H3,(H3,32,33)/t;;2*27-,28-/m..11/s1
• InChIKey: GNPRVCARPJQEIC-QLXQWGNLSA-N
• XLogP: 24.94
• TPSA: 288.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2207.82
LogP ≤ 5	24.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate?

The IUPAC name of (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate (CID 158310449) is (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate.

What is the SMILES notation for (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate?

The canonical SMILES for (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate is Cc1cc2occ(CN(C)CC(C(C)C)N(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C.Cc1cc2occ(CN(C)CC(COC(C)C)N(C)Cc3cn(-c4cccc(C(C)(F)F)c4)c4ccccc34)c(=O)c2cc1C.[H]/N=C(\N)N1CCC[C@H](CC(=O)C[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)NCCC(C)C)C1.[H]/N=C(\N)N1CCC[C@H](CC(=O)C[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)OCCC(C)C)C1.

What is the InChIKey of (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate?

The InChIKey is GNPRVCARPJQEIC-QLXQWGNLSA-N. The full InChI is InChI=1S/C37H43F2N3O3.C35H38F3N3O2.C31H40N4O2.C31H39N3O3/c1-24(2)44-23-31(21-40(6)18-28-22-45-35-16-26(4)25(3)15-33(35)36(28)43)41(7)19-27-20-42(34-14-9-8-13-32(27)34)30-12-10-11-29(17-30)37(5,38)39;1-22(2)32(20-39(5)17-26-21-43-33-15-24(4)23(3)14-30(33)34(26)42)40(6)18-25-19-41(31-13-8-7-12-29(25)31)28-11-9-10-27(16-28)35(36,37)38;1-23(2)16-17-34-30(37)28(21-29(36)20-27-9-6-18-35(22-27)31(32)33)19-26-14-12-25(13-15-26)11-10-24-7-4-3-5-8-24;1-23(2)16-18-37-30(36)28(21-29(35)20-27-9-6-17-34(22-27)31(32)33)19-26-14-12-25(13-15-26)11-10-24-7-4-3-5-8-24/h8-17,20,22,24,31H,18-19,21,23H2,1-7H3;7-16,19,21-22,32H,17-18,20H2,1-6H3;3-5,7-8,12-15,23,27-28H,6,9,16-22H2,1-2H3,(H3,32,33)(H,34,37);3-5,7-8,12-15,23,27-28H,6,9,16-22H2,1-2H3,(H3,32,33)/t;;2*27-,28-/m..11/s1.

What are the key properties of (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate?

(2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate has a molecular weight of 2207.82 g/mol, XLogP of 24.94, 41 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;3-[[[2-[[1-[3-(1,1-difluoroethyl)phenyl]indol-3-yl]methyl-methylamino]-3-propan-2-yloxypropyl]-methylamino]methyl]-6,7-dimethylchromen-4-one;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate is sourced from PubChem (CID 158310449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).