2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C114H135F20N21O21S4 — CID 167695380

About 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 167695380) has the molecular formula C114H135F20N21O21S4 and a molecular weight of 2643.69 g/mol. Its IUPAC name is 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 167695380
• Molecular Formula: C114H135F20N21O21S4
• Molecular Weight: 2643.69 g/mol
• Exact Mass: 2641.87
• IUPAC Name: 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCC(=O)N2CCCC2)c2cccnc2)N(C#N)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCC(=O)N2CCCC2)c2cccnc2)N(C(=O)OCc2ccccc2)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)O)c2cccnc2)N(C(=O)OC(C)(C)C)C1.CO[C@H]1CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCC(=O)N2CCCC2)c2cccnc2)C1.NCC(=O)N1CCCC1
• InChI: InChI=1S/C33H36F5N5O6S.C26H29F5N6O4S.C25H30F5N5O4S.C24H28F5N3O6S.C6H12N2O/c1-48-26-18-28(42(21-26)33(47)49-22-23-8-3-2-4-9-23)32(46)43(25-11-13-27(14-12-25)50(34,35,36,37)38)30(24-10-7-15-39-19-24)31(45)40-20-29(44)41-16-5-6-17-41;1-41-20-13-22(36(16-20)17-32)26(40)37(19-6-8-21(9-7-19)42(27,28,29,30)31)24(18-5-4-10-33-14-18)25(39)34-15-23(38)35-11-2-3-12-35;1-39-19-13-21(32-15-19)25(38)35(18-6-8-20(9-7-18)40(26,27,28,29)30)23(17-5-4-10-31-14-17)24(37)33-16-22(36)34-11-2-3-12-34;1-24(2,3)38-23(36)31-14-17(37-4)12-19(31)21(33)32(20(22(34)35)15-6-5-11-30-13-15)16-7-9-18(10-8-16)39(25,26,27,28)29;7-5-6(9)8-3-1-2-4-8/h2-4,7-15,19,26,28,30H,5-6,16-18,20-22H2,1H3,(H,40,45);4-10,14,20,22,24H,2-3,11-13,15-16H2,1H3,(H,34,39);4-10,14,19,21,23,32H,2-3,11-13,15-16H2,1H3,(H,33,37);5-11,13,17,19-20H,12,14H2,1-4H3,(H,34,35);1-5,7H2/t26-,28-,30?;20-,22-,24?;19-,21-,23?;17-,19-,20?;/m1111./s1
• InChIKey: XOPHGAJOZFHTNX-OZHNBTAQSA-N
• XLogP: 19.52
• TPSA: 499.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 37
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2643.69
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 167695380) is 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCC(=O)N2CCCC2)c2cccnc2)N(C#N)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCC(=O)N2CCCC2)c2cccnc2)N(C(=O)OCc2ccccc2)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)O)c2cccnc2)N(C(=O)OC(C)(C)C)C1.CO[C@H]1CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCC(=O)N2CCCC2)c2cccnc2)C1.NCC(=O)N1CCCC1.

What is the InChIKey of 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is XOPHGAJOZFHTNX-OZHNBTAQSA-N. The full InChI is InChI=1S/C33H36F5N5O6S.C26H29F5N6O4S.C25H30F5N5O4S.C24H28F5N3O6S.C6H12N2O/c1-48-26-18-28(42(21-26)33(47)49-22-23-8-3-2-4-9-23)32(46)43(25-11-13-27(14-12-25)50(34,35,36,37)38)30(24-10-7-15-39-19-24)31(45)40-20-29(44)41-16-5-6-17-41;1-41-20-13-22(36(16-20)17-32)26(40)37(19-6-8-21(9-7-19)42(27,28,29,30)31)24(18-5-4-10-33-14-18)25(39)34-15-23(38)35-11-2-3-12-35;1-39-19-13-21(32-15-19)25(38)35(18-6-8-20(9-7-18)40(26,27,28,29)30)23(17-5-4-10-31-14-17)24(37)33-16-22(36)34-11-2-3-12-34;1-24(2,3)38-23(36)31-14-17(37-4)12-19(31)21(33)32(20(22(34)35)15-6-5-11-30-13-15)16-7-9-18(10-8-16)39(25,26,27,28)29;7-5-6(9)8-3-1-2-4-8/h2-4,7-15,19,26,28,30H,5-6,16-18,20-22H2,1H3,(H,40,45);4-10,14,20,22,24H,2-3,11-13,15-16H2,1H3,(H,34,39);4-10,14,19,21,23,32H,2-3,11-13,15-16H2,1H3,(H,33,37);5-11,13,17,19-20H,12,14H2,1-4H3,(H,34,35);1-5,7H2/t26-,28-,30?;20-,22-,24?;19-,21-,23?;17-,19-,20?;/m1111./s1.

What are the key properties of 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 2643.69 g/mol, XLogP of 19.52, 37 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167695380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).