N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-(7-aminoheptylcarbamoyl)-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

C56H67ClN20O9S — CID 44597385

About N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-(7-aminoheptylcarbamoyl)-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-(7-aminoheptylcarbamoyl)-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 44597385) has the molecular formula C56H67ClN20O9S and a molecular weight of 1231.80 g/mol. Its IUPAC name is N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-(7-aminoheptylcarbamoyl)-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-(7-aminoheptylcarbamoyl)-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: 44597385
• Molecular Formula: C56H67ClN20O9S
• Molecular Weight: 1231.80 g/mol
• Exact Mass: 1230.48
• IUPAC Name: N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-(7-aminoheptylcarbamoyl)-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: Cn1cc(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)cc1C(=O)NCCCCCCCN
• InChI: InChI=1S/C56H67ClN20O9S/c1-71-25-32(19-38(71)49(79)60-16-12-10-8-9-11-15-58)63-51(81)40-23-35(28-73(40)3)66-56(86)47-68-44(30-77(47)7)70-52(82)41-20-31(24-74(41)4)62-48(78)37(59)13-17-61-55(85)46-67-43(29-76(46)6)69-53(83)42-21-33(26-75(42)5)64-50(80)39-22-34(27-72(39)2)65-54(84)45-36(57)14-18-87-45/h14,18-30,37H,8-13,15-17,58-59H2,1-7H3,(H,60,79)(H,61,85)(H,62,78)(H,63,81)(H,64,80)(H,65,84)(H,66,86)(H,69,83)(H,70,82)/t37-/m1/s1
• InChIKey: LVYKUPGWVMONKB-DIPNUNPCSA-N
• XLogP: 4.80
• TPSA: 374.23 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.80
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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-(7-aminoheptylcarbamoyl)-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-(7-aminoheptylcarbamoyl)-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 44597385) is N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-(7-aminoheptylcarbamoyl)-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-(7-aminoheptylcarbamoyl)-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-(7-aminoheptylcarbamoyl)-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 Cn1cc(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)cc1C(=O)NCCCCCCCN.

What is the InChIKey of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-(7-aminoheptylcarbamoyl)-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 LVYKUPGWVMONKB-DIPNUNPCSA-N. The full InChI is InChI=1S/C56H67ClN20O9S/c1-71-25-32(19-38(71)49(79)60-16-12-10-8-9-11-15-58)63-51(81)40-23-35(28-73(40)3)66-56(86)47-68-44(30-77(47)7)70-52(82)41-20-31(24-74(41)4)62-48(78)37(59)13-17-61-55(85)46-67-43(29-76(46)6)69-53(83)42-21-33(26-75(42)5)64-50(80)39-22-34(27-72(39)2)65-54(84)45-36(57)14-18-87-45/h14,18-30,37H,8-13,15-17,58-59H2,1-7H3,(H,60,79)(H,61,85)(H,62,78)(H,63,81)(H,64,80)(H,65,84)(H,66,86)(H,69,83)(H,70,82)/t37-/m1/s1.

What are the key properties of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-(7-aminoheptylcarbamoyl)-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-(7-aminoheptylcarbamoyl)-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 1231.80 g/mol, XLogP of 4.80, 26 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-(7-aminoheptylcarbamoyl)-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 44597385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).