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

C53H58N8O9 — CID 158727360

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

tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid (PubChem CID 158727360) has the molecular formula C53H58N8O9 and a molecular weight of 951.09 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid
• PubChem CID: 158727360
• Molecular Formula: C53H58N8O9
• Molecular Weight: 951.09 g/mol
• Exact Mass: 950.43
• IUPAC Name: tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid
• SMILES: Cn1cc(-c2ccc(NC(=O)c3cc(NC(=O)OC(C)(C)C)cn3C)cc2)cc1C(=O)Cc1ccccc1.Cn1cc(-c2ccc(NC(=O)c3cc(NC(=O)OC(C)(C)C)cn3C)cc2)cc1C(=O)O
• InChI: InChI=1S/C30H32N4O4.C23H26N4O5/c1-30(2,3)38-29(37)32-24-17-26(34(5)19-24)28(36)31-23-13-11-21(12-14-23)22-16-25(33(4)18-22)27(35)15-20-9-7-6-8-10-20;1-23(2,3)32-22(31)25-17-11-18(27(5)13-17)20(28)24-16-8-6-14(7-9-16)15-10-19(21(29)30)26(4)12-15/h6-14,16-19H,15H2,1-5H3,(H,31,36)(H,32,37);6-13H,1-5H3,(H,24,28)(H,25,31)(H,29,30)
• InChIKey: IKRFELYWHZKKHO-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 208.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.09
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid?

The IUPAC name of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid (CID 158727360) is tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid?

The canonical SMILES for tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid is Cn1cc(-c2ccc(NC(=O)c3cc(NC(=O)OC(C)(C)C)cn3C)cc2)cc1C(=O)Cc1ccccc1.Cn1cc(-c2ccc(NC(=O)c3cc(NC(=O)OC(C)(C)C)cn3C)cc2)cc1C(=O)O.

What is the InChIKey of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid?

The InChIKey is IKRFELYWHZKKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4.C23H26N4O5/c1-30(2,3)38-29(37)32-24-17-26(34(5)19-24)28(36)31-23-13-11-21(12-14-23)22-16-25(33(4)18-22)27(35)15-20-9-7-6-8-10-20;1-23(2,3)32-22(31)25-17-11-18(27(5)13-17)20(28)24-16-8-6-14(7-9-16)15-10-19(21(29)30)26(4)12-15/h6-14,16-19H,15H2,1-5H3,(H,31,36)(H,32,37);6-13H,1-5H3,(H,24,28)(H,25,31)(H,29,30).

What are the key properties of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid?

tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 951.09 g/mol, XLogP of 10.38, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 158727360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).