1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid

C36H40N12O9 — CID 20614347

About 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid

1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid (PubChem CID 20614347) has the molecular formula C36H40N12O9 and a molecular weight of 784.79 g/mol. Its IUPAC name is 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
• PubChem CID: 20614347
• Molecular Formula: C36H40N12O9
• Molecular Weight: 784.79 g/mol
• Exact Mass: 784.30
• IUPAC Name: 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
• SMILES: CCNC(=O)Cc1ccc(COC(=O)CNC(=O)Cn2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)c5nc(NC)cn5C)c[nH]4)cn3C)cc2C(=O)O)cc1
• InChI: InChI=1S/C36H40N12O9/c1-5-38-28(49)10-20-6-8-21(9-7-20)19-57-30(51)14-40-29(50)18-48-15-23(12-25(48)36(55)56)42-35(54)32-44-27(17-47(32)4)45-33(52)24-11-22(13-39-24)41-34(53)31-43-26(37-2)16-46(31)3/h6-9,11-13,15-17,37,39H,5,10,14,18-19H2,1-4H3,(H,38,49)(H,40,50)(H,41,53)(H,42,54)(H,45,52)(H,55,56)
• InChIKey: KWRHLBHSMWKTFI-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 277.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.79
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid (CID 20614347) is 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid is CCNC(=O)Cc1ccc(COC(=O)CNC(=O)Cn2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)c5nc(NC)cn5C)c[nH]4)cn3C)cc2C(=O)O)cc1.

What is the InChIKey of 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

The InChIKey is KWRHLBHSMWKTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N12O9/c1-5-38-28(49)10-20-6-8-21(9-7-20)19-57-30(51)14-40-29(50)18-48-15-23(12-25(48)36(55)56)42-35(54)32-44-27(17-47(32)4)45-33(52)24-11-22(13-39-24)41-34(53)31-43-26(37-2)16-46(31)3/h6-9,11-13,15-17,37,39H,5,10,14,18-19H2,1-4H3,(H,38,49)(H,40,50)(H,41,53)(H,42,54)(H,45,52)(H,55,56).

What are the key properties of 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid has a molecular weight of 784.79 g/mol, XLogP of 1.32, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 20614347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).