N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

C56H68ClN21O9S — CID 44597281

About N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (PubChem CID 44597281) has the molecular formula C56H68ClN21O9S and a molecular weight of 1246.82 g/mol. Its IUPAC name is N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
• PubChem CID: 44597281
• Molecular Formula: C56H68ClN21O9S
• Molecular Weight: 1246.82 g/mol
• Exact Mass: 1245.49
• IUPAC Name: N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
• SMILES: CN(CCCN)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8sccc8Cl)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C56H68ClN21O9S/c1-71(16-9-13-58)17-10-14-60-49(80)38-19-32(25-72(38)2)63-51(82)40-23-35(28-74(40)4)66-56(87)47-68-44(30-78(47)8)70-52(83)41-20-31(24-75(41)5)62-48(79)37(59)11-15-61-55(86)46-67-43(29-77(46)7)69-53(84)42-21-33(26-76(42)6)64-50(81)39-22-34(27-73(39)3)65-54(85)45-36(57)12-18-88-45/h12,18-30,37H,9-11,13-17,58-59H2,1-8H3,(H,60,80)(H,61,86)(H,62,79)(H,63,82)(H,64,81)(H,65,85)(H,66,87)(H,69,84)(H,70,83)/t37-/m1/s1
• InChIKey: NUKMKHNOFJDJFX-DIPNUNPCSA-N
• XLogP: 3.56
• TPSA: 377.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.82
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (CID 44597281) is N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is CN(CCCN)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8sccc8Cl)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

The InChIKey is NUKMKHNOFJDJFX-DIPNUNPCSA-N. The full InChI is InChI=1S/C56H68ClN21O9S/c1-71(16-9-13-58)17-10-14-60-49(80)38-19-32(25-72(38)2)63-51(82)40-23-35(28-74(40)4)66-56(87)47-68-44(30-78(47)8)70-52(83)41-20-31(24-75(41)5)62-48(79)37(59)11-15-61-55(86)46-67-43(29-77(46)7)69-53(84)42-21-33(26-76(42)6)64-50(81)39-22-34(27-73(39)3)65-54(85)45-36(57)12-18-88-45/h12,18-30,37H,9-11,13-17,58-59H2,1-8H3,(H,60,80)(H,61,86)(H,62,79)(H,63,82)(H,64,81)(H,65,85)(H,66,87)(H,69,84)(H,70,83)/t37-/m1/s1.

What are the key properties of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide has a molecular weight of 1246.82 g/mol, XLogP of 3.56, 26 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 44597281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).