N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide

C68H92N26O13S — CID 59112850

About N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide

N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide (PubChem CID 59112850) has the molecular formula C68H92N26O13S and a molecular weight of 1513.72 g/mol. Its IUPAC name is N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
• PubChem CID: 59112850
• Molecular Formula: C68H92N26O13S
• Molecular Weight: 1513.72 g/mol
• Exact Mass: 1512.71
• IUPAC Name: N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
• SMILES: CN(CCCCNC(=O)CCS)CCCN[C@H](O)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C68H92N26O13S/c1-86(26-11-10-19-69-53(96)18-29-108)27-13-21-70-52(95)15-22-73-62(101)47-32-43(36-90(47)5)79-68(107)60-85-51(40-94(60)9)82-56(99)17-24-75-64(103)48-33-44(37-91(48)6)78-66(105)58-83-49(38-92(58)7)80-54(97)14-12-20-72-61(100)45-31-42(35-88(45)3)77-67(106)59-84-50(39-93(59)8)81-55(98)16-23-74-63(102)46-30-41(34-89(46)4)76-65(104)57-71-25-28-87(57)2/h25,28,30-40,52,70,95,108H,10-24,26-27,29H2,1-9H3,(H,69,96)(H,72,100)(H,73,101)(H,74,102)(H,75,103)(H,76,104)(H,77,106)(H,78,105)(H,79,107)(H,80,97)(H,81,98)(H,82,99)/t52-/m1/s1
• InChIKey: HANRSKQQYWRODE-OIVUAWODSA-N
• XLogP: 1.22
• TPSA: 475.70 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.72
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?

The IUPAC name of N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide (CID 59112850) is N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?

The canonical SMILES for N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide is CN(CCCCNC(=O)CCS)CCCN[C@H](O)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?

The InChIKey is HANRSKQQYWRODE-OIVUAWODSA-N. The full InChI is InChI=1S/C68H92N26O13S/c1-86(26-11-10-19-69-53(96)18-29-108)27-13-21-70-52(95)15-22-73-62(101)47-32-43(36-90(47)5)79-68(107)60-85-51(40-94(60)9)82-56(99)17-24-75-64(103)48-33-44(37-91(48)6)78-66(105)58-83-49(38-92(58)7)80-54(97)14-12-20-72-61(100)45-31-42(35-88(45)3)77-67(106)59-84-50(39-93(59)8)81-55(98)16-23-74-63(102)46-30-41(34-89(46)4)76-65(104)57-71-25-28-87(57)2/h25,28,30-40,52,70,95,108H,10-24,26-27,29H2,1-9H3,(H,69,96)(H,72,100)(H,73,101)(H,74,102)(H,75,103)(H,76,104)(H,77,106)(H,78,105)(H,79,107)(H,80,97)(H,81,98)(H,82,99)/t52-/m1/s1.

What are the key properties of N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?

N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide has a molecular weight of 1513.72 g/mol, XLogP of 1.22, 40 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-[[2-[[5-[[(3R)-3-hydroxy-3-[3-[methyl-[4-(3-sulfanylpropanoylamino)butyl]amino]propylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 59112850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).