(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride

C101H116ClF3N18O13S2 — CID 158216064

About (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride (PubChem CID 158216064) has the molecular formula C101H116ClF3N18O13S2 and a molecular weight of 1946.73 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride.

Molecular Properties

• Compound Name: (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride
• PubChem CID: 158216064
• Molecular Formula: C101H116ClF3N18O13S2
• Molecular Weight: 1946.73 g/mol
• Exact Mass: 1944.81
• IUPAC Name: (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride
• SMILES: CC(C)(C)[S@@](=O)NC(CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(N)cc2)c1.CC(C)(C)[S@@](=O)NC(CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc([N+](=O)[O-])cc2)c1.Cl.N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccc(N)cc3)c2)c1.[H][H]
• InChI: InChI=1S/C35H39FN6O6S.C35H41FN6O4S.C31H33FN6O3.ClH.H2/c1-34(2,3)49(48)40-35(16-15-22-7-8-22,24-6-4-5-23(17-24)20-37)25-9-14-29(36)30(18-25)39-32(44)31-19-28(43)21-41(31)33(45)38-26-10-12-27(13-11-26)42(46)47;1-34(2,3)47(46)41-35(16-15-22-7-8-22,24-6-4-5-23(17-24)20-37)25-9-14-29(36)30(18-25)40-32(44)31-19-28(43)21-42(31)33(45)39-27-12-10-26(38)11-13-27;32-26-11-6-22(31(35,13-12-19-4-5-19)21-3-1-2-20(14-21)17-33)15-27(26)37-29(40)28-16-25(39)18-38(28)30(41)36-24-9-7-23(34)8-10-24;;/h4-6,9-14,17-18,22,28,31,40,43H,7-8,15-16,19,21H2,1-3H3,(H,38,45)(H,39,44);4-6,9-14,17-18,22,28,31,41,43H,7-8,15-16,19,21,38H2,1-3H3,(H,39,45)(H,40,44);1-3,6-11,14-15,19,25,28,39H,4-5,12-13,16,18,34-35H2,(H,36,41)(H,37,40);2*1H/t28-,31-,35?,49-;28-,31-,35?,47-;25-,28-,31?;;/m111../s1
• InChIKey: HQQIWYUZABFWES-CHWLAZBLSA-N
• XLogP: 16.01
• TPSA: 495.78 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1946.73
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride?

The IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride (CID 158216064) is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride.

What is the SMILES notation for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride?

The canonical SMILES for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride is CC(C)(C)[S@@](=O)NC(CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(N)cc2)c1.CC(C)(C)[S@@](=O)NC(CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc([N+](=O)[O-])cc2)c1.Cl.N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccc(N)cc3)c2)c1.[H][H].

What is the InChIKey of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride?

The InChIKey is HQQIWYUZABFWES-CHWLAZBLSA-N. The full InChI is InChI=1S/C35H39FN6O6S.C35H41FN6O4S.C31H33FN6O3.ClH.H2/c1-34(2,3)49(48)40-35(16-15-22-7-8-22,24-6-4-5-23(17-24)20-37)25-9-14-29(36)30(18-25)39-32(44)31-19-28(43)21-41(31)33(45)38-26-10-12-27(13-11-26)42(46)47;1-34(2,3)47(46)41-35(16-15-22-7-8-22,24-6-4-5-23(17-24)20-37)25-9-14-29(36)30(18-25)40-32(44)31-19-28(43)21-42(31)33(45)39-27-12-10-26(38)11-13-27;32-26-11-6-22(31(35,13-12-19-4-5-19)21-3-1-2-20(14-21)17-33)15-27(26)37-29(40)28-16-25(39)18-38(28)30(41)36-24-9-7-23(34)8-10-24;;/h4-6,9-14,17-18,22,28,31,40,43H,7-8,15-16,19,21H2,1-3H3,(H,38,45)(H,39,44);4-6,9-14,17-18,22,28,31,41,43H,7-8,15-16,19,21,38H2,1-3H3,(H,39,45)(H,40,44);1-3,6-11,14-15,19,25,28,39H,4-5,12-13,16,18,34-35H2,(H,36,41)(H,37,40);2*1H/t28-,31-,35?,49-;28-,31-,35?,47-;25-,28-,31?;;/m111../s1.

What are the key properties of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride?

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride has a molecular weight of 1946.73 g/mol, XLogP of 16.01, 29 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride is sourced from PubChem (CID 158216064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).