benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone

C125H154BCl3N30O31 — CID 159500125

About benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone

benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 159500125) has the molecular formula C125H154BCl3N30O31 and a molecular weight of 2689.96 g/mol. Its IUPAC name is benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

• Compound Name: benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone
• PubChem CID: 159500125
• Molecular Formula: C125H154BCl3N30O31
• Molecular Weight: 2689.96 g/mol
• Exact Mass: 2687.06
• IUPAC Name: benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone
• SMILES: CC(C)(C)OC(=O)NCCCC(=O)O.CCNC(=O)Cc1ccc(COC(=O)CCNB(C)O)cc1.Cc1c(C(=O)O)ccc2[nH]c(-c3nc(NC(=O)OC(C)(C)C)cn3C)nc12.Cc1c(C(=O)O)ccc2[nH]c(-c3nc(NC(=O)OC(C)(C)C)cn3C)nc12.Cc1c(C(=O)O)ccc2[nH]c(-c3nccn3C)nc12.Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)O.Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)On1nnc2ccccc21.Cn1cc(NC(=O)OC(C)(C)C)nc1-c1nc2ccc(C(=O)O)cc2[nH]1.Cn1cccc1C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/2C18H21N5O4.2C17H19N5O4.C15H23BN2O4.C13H12N4O2.C11H16N2O4.C9H17NO4.C7H6Cl3NO/c2*1-9-10(16(24)25)6-7-11-13(9)22-14(19-11)15-20-12(8-23(15)5)21-17(26)27-18(2,3)4;1-17(2,3)26-16(25)21-12-8-22(4)14(20-12)13-18-10-6-5-9(15(23)24)7-11(10)19-13;1-17(2,3)25-16(24)18-11-9-14(21(4)10-11)15(23)26-22-13-8-6-5-7-12(13)19-20-22;1-3-17-14(19)10-12-4-6-13(7-5-12)11-22-15(20)8-9-18-16(2)21;1-7-8(13(18)19)3-4-9-10(7)16-11(15-9)12-14-5-6-17(12)2;1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7;1-9(2,3)14-8(13)10-6-4-5-7(11)12;1-11-4-2-3-5(11)6(12)7(8,9)10/h2*6-8H,1-5H3,(H,19,22)(H,21,26)(H,24,25);5-8H,1-4H3,(H,18,19)(H,21,25)(H,23,24);5-10H,1-4H3,(H,18,24);4-7,18,21H,3,8-11H2,1-2H3,(H,17,19);3-6H,1-2H3,(H,15,16)(H,18,19);5-6H,1-4H3,(H,12,16)(H,14,15);4-6H2,1-3H3,(H,10,13)(H,11,12);2-4H,1H3
• InChIKey: LZGXRMSUGNNBFG-UHFFFAOYSA-N
• XLogP: 20.52
• TPSA: 816.31 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 44
• Rotatable Bonds: 30
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2689.96
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone?

The IUPAC name of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone (CID 159500125) is benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone.

What is the SMILES notation for benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone?

The canonical SMILES for benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone is CC(C)(C)OC(=O)NCCCC(=O)O.CCNC(=O)Cc1ccc(COC(=O)CCNB(C)O)cc1.Cc1c(C(=O)O)ccc2[nH]c(-c3nc(NC(=O)OC(C)(C)C)cn3C)nc12.Cc1c(C(=O)O)ccc2[nH]c(-c3nc(NC(=O)OC(C)(C)C)cn3C)nc12.Cc1c(C(=O)O)ccc2[nH]c(-c3nccn3C)nc12.Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)O.Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)On1nnc2ccccc21.Cn1cc(NC(=O)OC(C)(C)C)nc1-c1nc2ccc(C(=O)O)cc2[nH]1.Cn1cccc1C(=O)C(Cl)(Cl)Cl.

What is the InChIKey of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone?

The InChIKey is LZGXRMSUGNNBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21N5O4.2C17H19N5O4.C15H23BN2O4.C13H12N4O2.C11H16N2O4.C9H17NO4.C7H6Cl3NO/c2*1-9-10(16(24)25)6-7-11-13(9)22-14(19-11)15-20-12(8-23(15)5)21-17(26)27-18(2,3)4;1-17(2,3)26-16(25)21-12-8-22(4)14(20-12)13-18-10-6-5-9(15(23)24)7-11(10)19-13;1-17(2,3)25-16(24)18-11-9-14(21(4)10-11)15(23)26-22-13-8-6-5-7-12(13)19-20-22;1-3-17-14(19)10-12-4-6-13(7-5-12)11-22-15(20)8-9-18-16(2)21;1-7-8(13(18)19)3-4-9-10(7)16-11(15-9)12-14-5-6-17(12)2;1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7;1-9(2,3)14-8(13)10-6-4-5-7(11)12;1-11-4-2-3-5(11)6(12)7(8,9)10/h2*6-8H,1-5H3,(H,19,22)(H,21,26)(H,24,25);5-8H,1-4H3,(H,18,19)(H,21,25)(H,23,24);5-10H,1-4H3,(H,18,24);4-7,18,21H,3,8-11H2,1-2H3,(H,17,19);3-6H,1-2H3,(H,15,16)(H,18,19);5-6H,1-4H3,(H,12,16)(H,14,15);4-6H2,1-3H3,(H,10,13)(H,11,12);2-4H,1H3.

What are the key properties of benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone?

benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 2689.96 g/mol, XLogP of 20.52, 30 rotatable bonds, 19 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate;N-[3-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-3-oxopropyl]-methylboronamidic acid;4-methyl-2-(1-methylimidazol-2-yl)-1H-benzimidazole-5-carboxylic acid;bis(4-methyl-2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-1H-benzimidazole-5-carboxylic acid);2-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid;1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 159500125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).