benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid

C77H97N21O18 — CID 158243618

IUPACbenzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1.Cn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cn1C.Cn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)O
InChIInChI=1S/C37H50N10O8.C23H25N7O5.C17H22N4O5/c1-36(2,3)54-34(52)42-24-16-28(46(9)20-24)32(50)40-22-14-26(44(7)18-22)30(48)38-12-11-13-39-31(49)27-15-23(19-45(27)8)41-33(51)29-17-25(21-47(29)10)43-35(53)55-37(4,5)6;1-23(2,3)34-22(33)25-15-10-18(28(4)13-15)20(31)24-14-11-19(29(5)12-14)21(32)35-30-17-9-7-6-8-16(17)26-27-30;1-17(2,3)26-16(25)19-11-6-12(20(4)9-11)14(22)18-10-7-13(15(23)24)21(5)8-10/h14-21H,11-13H2,1-10H3,(H,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,53);6-13H,1-5H3,(H,24,31)(H,25,33);6-9H,1-5H3,(H,18,22)(H,19,25)(H,23,24)
InChIKeyGFVVXITYZBBXKO-UHFFFAOYSA-N
MW1604.75 g/mol
LogP10.43
Rot. Bonds21

About benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid

benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid (PubChem CID 158243618) has the molecular formula C77H97N21O18 and a molecular weight of 1604.75 g/mol. Its IUPAC name is benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Namebenzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
PubChem CID158243618
Molecular FormulaC77H97N21O18
Molecular Weight1604.75 g/mol
Exact Mass1603.73
IUPAC Namebenzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1.Cn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cn1C.Cn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)O
InChIInChI=1S/C37H50N10O8.C23H25N7O5.C17H22N4O5/c1-36(2,3)54-34(52)42-24-16-28(46(9)20-24)32(50)40-22-14-26(44(7)18-22)30(48)38-12-11-13-39-31(49)27-15-23(19-45(27)8)41-33(51)29-17-25(21-47(29)10)43-35(53)55-37(4,5)6;1-23(2,3)34-22(33)25-15-10-18(28(4)13-15)20(31)24-14-11-19(29(5)12-14)21(32)35-30-17-9-7-6-8-16(17)26-27-30;1-17(2,3)26-16(25)19-11-6-12(20(4)9-11)14(22)18-10-7-13(15(23)24)21(5)8-10/h14-21H,11-13H2,1-10H3,(H,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,53);6-13H,1-5H3,(H,24,31)(H,25,33);6-9H,1-5H3,(H,18,22)(H,19,25)(H,23,24)
InChIKeyGFVVXITYZBBXKO-UHFFFAOYSA-N
XLogP10.43
TPSA461.67 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001604.75
LogP ≤ 510.43
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

4-Tert-butoxycarbonylamino-1-methyl-1h-pyrrole-2-carboxylic acid benzotriazol-1yl ester
CID 2755987
4-amino-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 160125962
Methyl 4-({4-[(4-{[4-({4-[(4-tert-butoxycarbonylamino-1-methyl-1H-pyrrole-2-carbonyl)-amino]-1-methyl-1H-pyrrole-2-carbonyl}-amino)-1-methyl-1H-pyrrole-2-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carbonyl)-amino]-1-methyl-1H-pyrrole-2-carbonyl}-amino)-1-methyl-1H-pyrrole-2-carboxylate
CID 16082635
Benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate
CID 23405624
benzotriazol-1-yl 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
CID 53894319
Benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 58945350
1-(Benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
CID 67617162
Methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 69122701
3-(Benzotriazol-1-yl)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
CID 69892405
1-Methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 89901914
benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate
CID 91237632
4-acetamido-N-[5-[[5-[(E)-3-imidazol-1-yl-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]prop-2-enoate;ethyl (E)-3-[4-[[4-(hydroperoxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]prop-2-enoate
CID 91499937

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The IUPAC name of benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid (CID 158243618) is benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid.
What is the SMILES notation for benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The canonical SMILES for benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid is Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1.Cn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cn1C.Cn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)O.
What is the InChIKey of benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The InChIKey is GFVVXITYZBBXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N10O8.C23H25N7O5.C17H22N4O5/c1-36(2,3)54-34(52)42-24-16-28(46(9)20-24)32(50)40-22-14-26(44(7)18-22)30(48)38-12-11-13-39-31(49)27-15-23(19-45(27)8)41-33(51)29-17-25(21-47(29)10)43-35(53)55-37(4,5)6;1-23(2,3)34-22(33)25-15-10-18(28(4)13-15)20(31)24-14-11-19(29(5)12-14)21(32)35-30-17-9-7-6-8-16(17)26-27-30;1-17(2,3)26-16(25)19-11-6-12(20(4)9-11)14(22)18-10-7-13(15(23)24)21(5)8-10/h14-21H,11-13H2,1-10H3,(H,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,53);6-13H,1-5H3,(H,24,31)(H,25,33);6-9H,1-5H3,(H,18,22)(H,19,25)(H,23,24).
What are the key properties of benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid has a molecular weight of 1604.75 g/mol, XLogP of 10.43, 21 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 158243618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).