4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid

C58H71N25O13 — CID 59050571

About 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid

4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 59050571) has the molecular formula C58H71N25O13 and a molecular weight of 1326.37 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
• PubChem CID: 59050571
• Molecular Formula: C58H71N25O13
• Molecular Weight: 1326.37 g/mol
• Exact Mass: 1325.57
• IUPAC Name: 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
• SMILES: CNCCCNC(=O)CNC(=O)Cn1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCCN)cn8C)cn7C)cn6C)cn5C)cn4C)c[nH]3)cn2C)cc1C(=O)O
• InChI: InChI=1S/C58H71N25O13/c1-60-14-10-16-61-45(86)22-64-46(87)30-83-25-34(20-38(83)58(95)96)68-57(94)50-73-41(28-81(50)6)75-51(88)35-17-31(21-63-35)65-54(91)47-71-40(27-79(47)4)70-44(85)12-9-15-62-52(89)36-18-32(23-77(36)2)66-56(93)49-74-42(29-82(49)7)76-53(90)37-19-33(24-78(37)3)67-55(92)48-72-39(26-80(48)5)69-43(84)11-8-13-59/h17-21,23-29,60,63H,8-16,22,30,59H2,1-7H3,(H,61,86)(H,62,89)(H,64,87)(H,65,91)(H,66,93)(H,67,92)(H,68,94)(H,69,84)(H,70,85)(H,75,88)(H,76,90)(H,95,96)
• InChIKey: YVCHLYVYHUVNGC-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 497.31 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.37
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?

The IUPAC name of 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 59050571) is 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?

The canonical SMILES for 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid is CNCCCNC(=O)CNC(=O)Cn1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCCN)cn8C)cn7C)cn6C)cn5C)cn4C)c[nH]3)cn2C)cc1C(=O)O.

What is the InChIKey of 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?

The InChIKey is YVCHLYVYHUVNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H71N25O13/c1-60-14-10-16-61-45(86)22-64-46(87)30-83-25-34(20-38(83)58(95)96)68-57(94)50-73-41(28-81(50)6)75-51(88)35-17-31(21-63-35)65-54(91)47-71-40(27-79(47)4)70-44(85)12-9-15-62-52(89)36-18-32(23-77(36)2)66-56(93)49-74-42(29-82(49)7)76-53(90)37-19-33(24-78(37)3)67-55(92)48-72-39(26-80(48)5)69-43(84)11-8-13-59/h17-21,23-29,60,63H,8-16,22,30,59H2,1-7H3,(H,61,86)(H,62,89)(H,64,87)(H,65,91)(H,66,93)(H,67,92)(H,68,94)(H,69,84)(H,70,85)(H,75,88)(H,76,90)(H,95,96).

What are the key properties of 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?

4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 1326.37 g/mol, XLogP of 0.31, 31 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59050571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).