bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride

C127H176ClN13O27 — CID 161465896

About bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride

bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride (PubChem CID 161465896) has the molecular formula C127H176ClN13O27 and a molecular weight of 2352.32 g/mol. Its IUPAC name is bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride.

Molecular Properties

• Compound Name: bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride
• PubChem CID: 161465896
• Molecular Formula: C127H176ClN13O27
• Molecular Weight: 2352.32 g/mol
• Exact Mass: 2350.25
• IUPAC Name: bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride
• SMILES: C.C.C.CC(C)(C)OC(=O)N[C@H]1[C@H](CC2CC2)C(=O)N[C@@H]1c1ccccc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)C(CC1CC1)C[N+](=O)[O-].COC(=O)CC[N+](=O)[O-].COc1ccc(CN2C(=O)[C@@H](CC3CC3)[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1.Cl.N[C@H]1[C@H](CC2CC2)C(=O)N[C@@H]1c1ccccc1.N[C@H]1[C@H](CC2CC2)C(=O)N[C@@H]1c1ccccc1.O=C(C[C@H]1[C@H](CC2CC2)C(=O)N[C@@H]1c1ccccc1)C1CC1.O=C1N[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1CC1CC1
• InChI: InChI=1S/C22H24N2O4.C19H26N2O3.C19H23NO2.C14H16N2O3.2C14H18N2O.C10H18O5.C8H13NO4.C4H7NO4.3CH4.ClH/c1-28-18-11-9-16(10-12-18)14-23-20(17-5-3-2-4-6-17)21(24(26)27)19(22(23)25)13-15-7-8-15;1-19(2,3)24-18(23)21-16-14(11-12-9-10-12)17(22)20-15(16)13-7-5-4-6-8-13;21-17(13-8-9-13)11-15-16(10-12-6-7-12)19(22)20-18(15)14-4-2-1-3-5-14;17-14-11(8-9-6-7-9)13(16(18)19)12(15-14)10-4-2-1-3-5-10;2*15-12-11(8-9-6-7-9)14(17)16-13(12)10-4-2-1-3-5-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-13-8(10)7(5-9(11)12)4-6-2-3-6;1-9-4(6)2-3-5(7)8;;;;/h2-6,9-12,15,19-21H,7-8,13-14H2,1H3;4-8,12,14-16H,9-11H2,1-3H3,(H,20,22)(H,21,23);1-5,12-13,15-16,18H,6-11H2,(H,20,22);1-5,9,11-13H,6-8H2,(H,15,17);2*1-5,9,11-13H,6-8,15H2,(H,16,17);1-6H3;6-7H,2-5H2,1H3;2-3H2,1H3;3*1H4;1H/t19-,20+,21-;14-,15+,16-;15-,16-,18+;11-,12+,13-;2*11-,12-,13+;;;;;;;/m000000......./s1
• InChIKey: KWJGFILAGNUKGN-GTXUKVKRSA-N
• XLogP: 21.27
• TPSA: 569.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 35
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2352.32
LogP ≤ 5	21.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride?

The IUPAC name of bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride (CID 161465896) is bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride.

What is the SMILES notation for bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride?

The canonical SMILES for bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride is C.C.C.CC(C)(C)OC(=O)N[C@H]1[C@H](CC2CC2)C(=O)N[C@@H]1c1ccccc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)C(CC1CC1)C[N+](=O)[O-].COC(=O)CC[N+](=O)[O-].COc1ccc(CN2C(=O)[C@@H](CC3CC3)[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)cc1.Cl.N[C@H]1[C@H](CC2CC2)C(=O)N[C@@H]1c1ccccc1.N[C@H]1[C@H](CC2CC2)C(=O)N[C@@H]1c1ccccc1.O=C(C[C@H]1[C@H](CC2CC2)C(=O)N[C@@H]1c1ccccc1)C1CC1.O=C1N[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1CC1CC1.

What is the InChIKey of bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride?

The InChIKey is KWJGFILAGNUKGN-GTXUKVKRSA-N. The full InChI is InChI=1S/C22H24N2O4.C19H26N2O3.C19H23NO2.C14H16N2O3.2C14H18N2O.C10H18O5.C8H13NO4.C4H7NO4.3CH4.ClH/c1-28-18-11-9-16(10-12-18)14-23-20(17-5-3-2-4-6-17)21(24(26)27)19(22(23)25)13-15-7-8-15;1-19(2,3)24-18(23)21-16-14(11-12-9-10-12)17(22)20-15(16)13-7-5-4-6-8-13;21-17(13-8-9-13)11-15-16(10-12-6-7-12)19(22)20-18(15)14-4-2-1-3-5-14;17-14-11(8-9-6-7-9)13(16(18)19)12(15-14)10-4-2-1-3-5-10;2*15-12-11(8-9-6-7-9)14(17)16-13(12)10-4-2-1-3-5-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-13-8(10)7(5-9(11)12)4-6-2-3-6;1-9-4(6)2-3-5(7)8;;;;/h2-6,9-12,15,19-21H,7-8,13-14H2,1H3;4-8,12,14-16H,9-11H2,1-3H3,(H,20,22)(H,21,23);1-5,12-13,15-16,18H,6-11H2,(H,20,22);1-5,9,11-13H,6-8H2,(H,15,17);2*1-5,9,11-13H,6-8,15H2,(H,16,17);1-6H3;6-7H,2-5H2,1H3;2-3H2,1H3;3*1H4;1H/t19-,20+,21-;14-,15+,16-;15-,16-,18+;11-,12+,13-;2*11-,12-,13+;;;;;;;/m000000......./s1.

What are the key properties of bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride?

bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride has a molecular weight of 2352.32 g/mol, XLogP of 21.27, 35 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3S,4S,5R)-4-amino-3-(cyclopropylmethyl)-5-phenylpyrrolidin-2-one);tert-butyl N-[(2R,3S,4S)-4-(cyclopropylmethyl)-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,4S,5S)-3-(cyclopropylmethyl)-4-(2-cyclopropyl-2-oxoethyl)-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-4-nitro-5-phenylpyrrolidin-2-one;(3S,4S,5R)-3-(cyclopropylmethyl)-4-nitro-5-phenylpyrrolidin-2-one;methane;methyl 2-(cyclopropylmethyl)-3-nitropropanoate;methyl 3-nitropropanoate;hydrochloride is sourced from PubChem (CID 161465896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).