bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane

C191H247N48O34+ — CID 158288257

About bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane

bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane (PubChem CID 158288257) has the molecular formula C191H247N48O34+ and a molecular weight of 3759.38 g/mol. Its IUPAC name is bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane.

Molecular Properties

• Compound Name: bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane
• PubChem CID: 158288257
• Molecular Formula: C191H247N48O34+
• Molecular Weight: 3759.38 g/mol
• Exact Mass: 3756.91
• IUPAC Name: bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane
• SMILES: C.CC(=O)CCCC[NH+](C)C.CCCCC(=O)c1cc(CC(=O)c2nc(CC(=O)c3nc(CC(=O)CCCC(=O)c4cc(CC(=O)c5nc(NC(=O)CCCCCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9cc(CC(=O)c%10nc(NC(=O)CCC)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CCCCC(=O)c1cc(CC(=O)c2nc(CC(=O)c3nc(CC(=O)CCCC(=O)c4cc(CC(=O)c5nc(NC(=O)CCCCCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9cc(CC(=O)c%10nc(NC(=O)CCC)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CNC(=O)CCNC(=O)c1ccc(NC(=O)CCCCCCC(=O)CO)cc1
• InChI: InChI=1S/2C81H98N22O14.C20H29N3O5.C8H17NO.CH4/c2*1-13-15-22-61(105)56-28-48(38-94(56)3)31-63(107)73-85-54(44-100(73)9)37-66(110)74-84-51(43-99(74)8)34-55(104)21-19-23-62(106)57-29-49(39-95(57)4)32-64(108)75-92-68(46-102(75)11)89-71(112)24-17-16-18-26-82-78(114)59-36-53(42-98(59)7)87-81(117)77-93-69(47-103(77)12)90-72(113)25-27-83-79(115)60-35-52(41-97(60)6)86-80(116)58-30-50(40-96(58)5)33-65(109)76-91-67(45-101(76)10)88-70(111)20-14-2;1-21-18(26)12-13-22-20(28)15-8-10-16(11-9-15)23-19(27)7-5-3-2-4-6-17(25)14-24;1-8(10)6-4-5-7-9(2)3;/h2*28-30,35-36,38-47H,13-27,31-34,37H2,1-12H3,(H,82,114)(H,83,115)(H,86,116)(H,87,117)(H,88,111)(H,89,112)(H,90,113);8-11,24H,2-7,12-14H2,1H3,(H,21,26)(H,22,28)(H,23,27);4-7H2,1-3H3;1H4/p+1
• InChIKey: GLAWIHPQPOLUJA-UHFFFAOYSA-O
• XLogP: 16.35
• TPSA: 1019.99 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 64
• Rotatable Bonds: 104
• Heavy Atoms: 273
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3759.38
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane?

The IUPAC name of bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane (CID 158288257) is bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane.

What is the SMILES notation for bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane?

The canonical SMILES for bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane is C.CC(=O)CCCC[NH+](C)C.CCCCC(=O)c1cc(CC(=O)c2nc(CC(=O)c3nc(CC(=O)CCCC(=O)c4cc(CC(=O)c5nc(NC(=O)CCCCCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9cc(CC(=O)c%10nc(NC(=O)CCC)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CCCCC(=O)c1cc(CC(=O)c2nc(CC(=O)c3nc(CC(=O)CCCC(=O)c4cc(CC(=O)c5nc(NC(=O)CCCCCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9cc(CC(=O)c%10nc(NC(=O)CCC)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.CNC(=O)CCNC(=O)c1ccc(NC(=O)CCCCCCC(=O)CO)cc1.

What is the InChIKey of bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane?

The InChIKey is GLAWIHPQPOLUJA-UHFFFAOYSA-O. The full InChI is InChI=1S/2C81H98N22O14.C20H29N3O5.C8H17NO.CH4/c2*1-13-15-22-61(105)56-28-48(38-94(56)3)31-63(107)73-85-54(44-100(73)9)37-66(110)74-84-51(43-99(74)8)34-55(104)21-19-23-62(106)57-29-49(39-95(57)4)32-64(108)75-92-68(46-102(75)11)89-71(112)24-17-16-18-26-82-78(114)59-36-53(42-98(59)7)87-81(117)77-93-69(47-103(77)12)90-72(113)25-27-83-79(115)60-35-52(41-97(60)6)86-80(116)58-30-50(40-96(58)5)33-65(109)76-91-67(45-101(76)10)88-70(111)20-14-2;1-21-18(26)12-13-22-20(28)15-8-10-16(11-9-15)23-19(27)7-5-3-2-4-6-17(25)14-24;1-8(10)6-4-5-7-9(2)3;/h2*28-30,35-36,38-47H,13-27,31-34,37H2,1-12H3,(H,82,114)(H,83,115)(H,86,116)(H,87,117)(H,88,111)(H,89,112)(H,90,113);8-11,24H,2-7,12-14H2,1H3,(H,21,26)(H,22,28)(H,23,27);4-7H2,1-3H3;1H4/p+1.

What are the key properties of bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane?

bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane has a molecular weight of 3759.38 g/mol, XLogP of 16.35, 104 rotatable bonds, 19 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[3-[[4-[[4-[2-[4-(butanoylamino)-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methyl-N-[1-methyl-5-[[6-[[1-methyl-2-[2-[1-methyl-5-[6-[1-methyl-2-[2-[1-methyl-2-[2-(1-methyl-5-pentanoylpyrrol-3-yl)acetyl]imidazol-4-yl]acetyl]imidazol-4-yl]-5-oxohexanoyl]pyrrol-3-yl]acetyl]imidazol-4-yl]amino]-6-oxohexyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide);dimethyl(5-oxohexyl)azanium;4-[(9-hydroxy-8-oxononanoyl)amino]-N-[3-(methylamino)-3-oxopropyl]benzamide;methane is sourced from PubChem (CID 158288257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).