4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

C48H63N19O9 — CID 59050576

About 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 59050576) has the molecular formula C48H63N19O9 and a molecular weight of 1050.16 g/mol. Its IUPAC name is 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 59050576
• Molecular Formula: C48H63N19O9
• Molecular Weight: 1050.16 g/mol
• Exact Mass: 1049.51
• IUPAC Name: 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: CC(=O)Nc1c[nH]c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCC(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCC(=O)NCCCN(C)CCCN)n(C)c6)n5)n4)n(C)c3)n(C)c2)c1
• InChI: InChI=1S/C48H63N19O9/c1-28(68)54-29-17-33(52-21-29)43(71)55-30-20-36(65(5)23-30)46(74)56-31-18-34(63(3)24-31)44(72)51-13-8-11-39(69)58-37-26-66(6)42(59-37)48(76)61-38-27-67(7)41(60-38)47(75)57-32-19-35(64(4)25-32)45(73)53-22-40(70)50-14-10-16-62(2)15-9-12-49/h17-21,23-27,52H,8-16,22,49H2,1-7H3,(H,50,70)(H,51,72)(H,53,73)(H,54,68)(H,55,71)(H,56,74)(H,57,75)(H,58,69)(H,61,76)
• InChIKey: VQXCNYAWTZAODW-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 357.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.16
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 59050576) is 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1c[nH]c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCC(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCC(=O)NCCCN(C)CCCN)n(C)c6)n5)n4)n(C)c3)n(C)c2)c1.

What is the InChIKey of 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is VQXCNYAWTZAODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63N19O9/c1-28(68)54-29-17-33(52-21-29)43(71)55-30-20-36(65(5)23-30)46(74)56-31-18-34(63(3)24-31)44(72)51-13-8-11-39(69)58-37-26-66(6)42(59-37)48(76)61-38-27-67(7)41(60-38)47(75)57-32-19-35(64(4)25-32)45(73)53-22-40(70)50-14-10-16-62(2)15-9-12-49/h17-21,23-27,52H,8-16,22,49H2,1-7H3,(H,50,70)(H,51,72)(H,53,73)(H,54,68)(H,55,71)(H,56,74)(H,57,75)(H,58,69)(H,61,76).

What are the key properties of 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1050.16 g/mol, XLogP of 1.13, 25 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[4-[(4-acetamido-1H-pyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-N-[2-[[5-[[2-[3-[3-aminopropyl(methyl)amino]propylamino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 59050576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).