2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride

C55H66Cl2N10O15 — CID 157464939

About 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride

2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride (PubChem CID 157464939) has the molecular formula C55H66Cl2N10O15 and a molecular weight of 1178.09 g/mol. Its IUPAC name is 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride
• PubChem CID: 157464939
• Molecular Formula: C55H66Cl2N10O15
• Molecular Weight: 1178.09 g/mol
• Exact Mass: 1176.41
• IUPAC Name: 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(C(=O)NCC(=O)c3cccc([N+](=O)[O-])c3)cccc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(C(=O)O)cccc2[nH]1.CC(C)COC(=O)Cl.Cl.NCC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H27N5O6.C17H21N3O4.C8H8N2O3.C5H9ClO2.ClH/c1-25(2,3)36-24(33)29-12-6-11-19(29)22-27-18-10-5-9-17(21(18)28-22)23(32)26-14-20(31)15-7-4-8-16(13-15)30(34)35;1-17(2,3)24-16(23)20-9-5-8-12(20)14-18-11-7-4-6-10(15(21)22)13(11)19-14;9-5-8(11)6-2-1-3-7(4-6)10(12)13;1-4(2)3-8-5(6)7;/h4-5,7-10,13,19H,6,11-12,14H2,1-3H3,(H,26,32)(H,27,28);4,6-7,12H,5,8-9H2,1-3H3,(H,18,19)(H,21,22);1-4H,5,9H2;4H,3H2,1-2H3;1H/t19-;12-;;;/m00.../s1
• InChIKey: MRSYOYJIDFFSBP-INSOUEIPSA-N
• XLogP: 10.66
• TPSA: 355.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.09
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', '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 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride?

The IUPAC name of 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride (CID 157464939) is 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride.

What is the SMILES notation for 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride?

The canonical SMILES for 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(C(=O)NCC(=O)c3cccc([N+](=O)[O-])c3)cccc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(C(=O)O)cccc2[nH]1.CC(C)COC(=O)Cl.Cl.NCC(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride?

The InChIKey is MRSYOYJIDFFSBP-INSOUEIPSA-N. The full InChI is InChI=1S/C25H27N5O6.C17H21N3O4.C8H8N2O3.C5H9ClO2.ClH/c1-25(2,3)36-24(33)29-12-6-11-19(29)22-27-18-10-5-9-17(21(18)28-22)23(32)26-14-20(31)15-7-4-8-16(13-15)30(34)35;1-17(2,3)24-16(23)20-9-5-8-12(20)14-18-11-7-4-6-10(15(21)22)13(11)19-14;9-5-8(11)6-2-1-3-7(4-6)10(12)13;1-4(2)3-8-5(6)7;/h4-5,7-10,13,19H,6,11-12,14H2,1-3H3,(H,26,32)(H,27,28);4,6-7,12H,5,8-9H2,1-3H3,(H,18,19)(H,21,22);1-4H,5,9H2;4H,3H2,1-2H3;1H/t19-;12-;;;/m00.../s1.

What are the key properties of 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride?

2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride has a molecular weight of 1178.09 g/mol, XLogP of 10.66, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(3-nitrophenyl)ethanone;tert-butyl (2S)-2-[4-[[2-(3-nitrophenyl)-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxylic acid;2-methylpropyl carbonochloridate;hydrochloride is sourced from PubChem (CID 157464939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).