4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

C110H121N37O22S — CID 127049697

About 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 127049697) has the molecular formula C110H121N37O22S and a molecular weight of 2345.48 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 127049697
• Molecular Formula: C110H121N37O22S
• Molecular Weight: 2345.48 g/mol
• Exact Mass: 2343.92
• IUPAC Name: 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cn(C)c(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)NCCC(=O)Nc%10cn(C)c(C(=O)Nc%11cc(C(=O)Nc%12cc(C(=O)NCCC(=O)NCCCN(C)CCCNC(=S)Nc%13ccc%14c(c%13)C(=O)OC%14%13c%14ccc(O)cc%14Oc%14cc(O)ccc%14%13)n(C)c%12)n(C)c%11)n%10)n(C)c9)n(C)c8)n7)n(C)c6)n(C)c5)n4)n(C)c3)n2)n1
• InChI: InChI=1S/C110H121N37O22S/c1-58(148)117-82-53-143(10)95(129-82)107(166)134-86-57-147(14)94(133-86)106(165)121-63-40-76(139(6)49-63)99(158)115-33-27-90(154)128-85-56-146(13)92(132-85)104(163)123-65-42-77(140(7)51-65)100(159)118-60-37-73(136(3)46-60)96(155)112-28-15-18-88(152)126-83-54-144(11)91(130-83)103(162)122-64-41-78(141(8)50-64)102(161)120-62-39-75(138(5)48-62)98(157)114-32-26-89(153)127-84-55-145(12)93(131-84)105(164)124-66-43-79(142(9)52-66)101(160)119-61-38-74(137(4)47-61)97(156)113-31-25-87(151)111-29-16-34-135(2)35-17-30-116-109(170)125-59-19-22-70-69(36-59)108(167)169-110(70)71-23-20-67(149)44-80(71)168-81-45-68(150)21-24-72(81)110/h19-24,36-57,149-150H,15-18,25-35H2,1-14H3,(H,111,151)(H,112,155)(H,113,156)(H,114,157)(H,115,158)(H,117,148)(H,118,159)(H,119,160)(H,120,161)(H,121,165)(H,122,162)(H,123,163)(H,124,164)(H,126,152)(H,127,153)(H,128,154)(H,134,166)(H2,116,125,170)
• InChIKey: PEOQYGMXKHHNKJ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 721.60 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 41
• Rotatable Bonds: 46
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2345.48
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 127049697) is 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cn(C)c(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)NCCC(=O)Nc%10cn(C)c(C(=O)Nc%11cc(C(=O)Nc%12cc(C(=O)NCCC(=O)NCCCN(C)CCCNC(=S)Nc%13ccc%14c(c%13)C(=O)OC%14%13c%14ccc(O)cc%14Oc%14cc(O)ccc%14%13)n(C)c%12)n(C)c%11)n%10)n(C)c9)n(C)c8)n7)n(C)c6)n(C)c5)n4)n(C)c3)n2)n1.

What is the InChIKey of 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is PEOQYGMXKHHNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H121N37O22S/c1-58(148)117-82-53-143(10)95(129-82)107(166)134-86-57-147(14)94(133-86)106(165)121-63-40-76(139(6)49-63)99(158)115-33-27-90(154)128-85-56-146(13)92(132-85)104(163)123-65-42-77(140(7)51-65)100(159)118-60-37-73(136(3)46-60)96(155)112-28-15-18-88(152)126-83-54-144(11)91(130-83)103(162)122-64-41-78(141(8)50-64)102(161)120-62-39-75(138(5)48-62)98(157)114-32-26-89(153)127-84-55-145(12)93(131-84)105(164)124-66-43-79(142(9)52-66)101(160)119-61-38-74(137(4)47-61)97(156)113-31-25-87(151)111-29-16-34-135(2)35-17-30-116-109(170)125-59-19-22-70-69(36-59)108(167)169-110(70)71-23-20-67(149)44-80(71)168-81-45-68(150)21-24-72(81)110/h19-24,36-57,149-150H,15-18,25-35H2,1-14H3,(H,111,151)(H,112,155)(H,113,156)(H,114,157)(H,115,158)(H,117,148)(H,118,159)(H,119,160)(H,120,161)(H,121,165)(H,122,162)(H,123,163)(H,124,164)(H,126,152)(H,127,153)(H,128,154)(H,134,166)(H2,116,125,170).

What are the key properties of 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 2345.48 g/mol, XLogP of 6.28, 46 rotatable bonds, 21 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[2-[[5-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propyl-methylamino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 127049697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).