4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide

C56H78N24O12 — CID 71770198

IUPAC4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3nc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6nc(NC(=O)CCNC(=O)CCN)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C56H78N24O12/c1-74(2)24-10-19-58-42(82)13-21-61-52(88)36-26-34(28-76(36)4)65-56(92)50-73-40(32-80(50)8)69-45(85)15-22-62-53(89)47-70-37(29-77(47)5)66-43(83)11-9-18-60-51(87)35-25-33(27-75(35)3)64-55(91)49-72-39(31-79(49)7)68-46(86)16-23-63-54(90)48-71-38(30-78(48)6)67-44(84)14-20-59-41(81)12-17-57/h25-32H,9-24,57H2,1-8H3,(H,58,82)(H,59,81)(H,60,87)(H,61,88)(H,62,89)(H,63,90)(H,64,91)(H,65,92)(H,66,83)(H,67,84)(H,68,86)(H,69,85)
InChIKeyOHOJAEMFFSUTOF-UHFFFAOYSA-N
MW1279.40 g/mol
LogP-1.55
Rot. Bonds34

About 4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide

4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide (PubChem CID 71770198) has the molecular formula C56H78N24O12 and a molecular weight of 1279.40 g/mol. Its IUPAC name is 4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
PubChem CID71770198
Molecular FormulaC56H78N24O12
Molecular Weight1279.40 g/mol
Exact Mass1278.62
IUPAC Name4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3nc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6nc(NC(=O)CCNC(=O)CCN)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C56H78N24O12/c1-74(2)24-10-19-58-42(82)13-21-61-52(88)36-26-34(28-76(36)4)65-56(92)50-73-40(32-80(50)8)69-45(85)15-22-62-53(89)47-70-37(29-77(47)5)66-43(83)11-9-18-60-51(87)35-25-33(27-75(35)3)64-55(91)49-72-39(31-79(49)7)68-46(86)16-23-63-54(90)48-71-38(30-78(48)6)67-44(84)14-20-59-41(81)12-17-57/h25-32H,9-24,57H2,1-8H3,(H,58,82)(H,59,81)(H,60,87)(H,61,88)(H,62,89)(H,63,90)(H,64,91)(H,65,92)(H,66,83)(H,67,84)(H,68,86)(H,69,85)
InChIKeyOHOJAEMFFSUTOF-UHFFFAOYSA-N
XLogP-1.55
TPSA459.60 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.40
LogP ≤ 5-1.55
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide (CID 71770198) is 4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide is CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3nc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6nc(NC(=O)CCNC(=O)CCN)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The InChIKey is OHOJAEMFFSUTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N24O12/c1-74(2)24-10-19-58-42(82)13-21-61-52(88)36-26-34(28-76(36)4)65-56(92)50-73-40(32-80(50)8)69-45(85)15-22-62-53(89)47-70-37(29-77(47)5)66-43(83)11-9-18-60-51(87)35-25-33(27-75(35)3)64-55(91)49-72-39(31-79(49)7)68-46(86)16-23-63-54(90)48-71-38(30-78(48)6)67-44(84)14-20-59-41(81)12-17-57/h25-32H,9-24,57H2,1-8H3,(H,58,82)(H,59,81)(H,60,87)(H,61,88)(H,62,89)(H,63,90)(H,64,91)(H,65,92)(H,66,83)(H,67,84)(H,68,86)(H,69,85).
What are the key properties of 4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide has a molecular weight of 1279.40 g/mol, XLogP of -1.55, 34 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[4-[3-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 71770198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).