4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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

C59H79N25O12 — CID 71770323

IUPAC4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)CCN)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C59H79N25O12/c1-77(2)23-11-19-61-45(86)14-21-64-54(91)38-25-35(28-79(38)4)66-57(94)50-74-42(32-83(50)8)71-48(89)16-22-65-56(93)49-72-40(30-81(49)6)69-46(87)12-10-18-63-53(90)37-24-34(27-78(37)3)67-59(96)52-75-43(33-84(52)9)76-55(92)39-26-36(29-80(39)5)68-58(95)51-73-41(31-82(51)7)70-47(88)15-20-62-44(85)13-17-60/h24-33H,10-23,60H2,1-9H3,(H,61,86)(H,62,85)(H,63,90)(H,64,91)(H,65,93)(H,66,94)(H,67,96)(H,68,95)(H,69,87)(H,70,88)(H,71,89)(H,76,92)
InChIKeyMANCBSBIFPBQEQ-UHFFFAOYSA-N
MW1330.44 g/mol
LogP-0.47
Rot. Bonds33

About 4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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 71770323) has the molecular formula C59H79N25O12 and a molecular weight of 1330.44 g/mol. Its IUPAC name is 4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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 CID71770323
Molecular FormulaC59H79N25O12
Molecular Weight1330.44 g/mol
Exact Mass1329.63
IUPAC Name4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)CCN)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C59H79N25O12/c1-77(2)23-11-19-61-45(86)14-21-64-54(91)38-25-35(28-79(38)4)66-57(94)50-74-42(32-83(50)8)71-48(89)16-22-65-56(93)49-72-40(30-81(49)6)69-46(87)12-10-18-63-53(90)37-24-34(27-78(37)3)67-59(96)52-75-43(33-84(52)9)76-55(92)39-26-36(29-80(39)5)68-58(95)51-73-41(31-82(51)7)70-47(88)15-20-62-44(85)13-17-60/h24-33H,10-23,60H2,1-9H3,(H,61,86)(H,62,85)(H,63,90)(H,64,91)(H,65,93)(H,66,94)(H,67,96)(H,68,95)(H,69,87)(H,70,88)(H,71,89)(H,76,92)
InChIKeyMANCBSBIFPBQEQ-UHFFFAOYSA-N
XLogP-0.47
TPSA464.53 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.44
LogP ≤ 5-0.47
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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 71770323) is 4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)CCN)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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 MANCBSBIFPBQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H79N25O12/c1-77(2)23-11-19-61-45(86)14-21-64-54(91)38-25-35(28-79(38)4)66-57(94)50-74-42(32-83(50)8)71-48(89)16-22-65-56(93)49-72-40(30-81(49)6)69-46(87)12-10-18-63-53(90)37-24-34(27-78(37)3)67-59(96)52-75-43(33-84(52)9)76-55(92)39-26-36(29-80(39)5)68-58(95)51-73-41(31-82(51)7)70-47(88)15-20-62-44(85)13-17-60/h24-33H,10-23,60H2,1-9H3,(H,61,86)(H,62,85)(H,63,90)(H,64,91)(H,65,93)(H,66,94)(H,67,96)(H,68,95)(H,69,87)(H,70,88)(H,71,89)(H,76,92).
What are the key properties of 4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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 1330.44 g/mol, XLogP of -0.47, 33 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[4-[[4-[[4-[3-(3-aminopropanoylamino)propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-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 71770323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).