4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide

C25H33N7O4S — CID 3009892

IUPAC4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)c(C)s1
InChIInChI=1S/C25H33N7O4S/c1-15-19(12-22(37-15)27-16(2)33)23(34)28-17-11-21(32(6)13-17)25(36)29-18-10-20(31(5)14-18)24(35)26-8-7-9-30(3)4/h10-14H,7-9H2,1-6H3,(H,26,35)(H,27,33)(H,28,34)(H,29,36)
InChIKeyNJKJGUVMXONKIY-UHFFFAOYSA-N
MW527.65 g/mol
LogP2.88
Rot. Bonds10

About 4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide

4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 3009892) has the molecular formula C25H33N7O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
PubChem CID3009892
Molecular FormulaC25H33N7O4S
Molecular Weight527.65 g/mol
Exact Mass527.23
IUPAC Name4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)c(C)s1
InChIInChI=1S/C25H33N7O4S/c1-15-19(12-22(37-15)27-16(2)33)23(34)28-17-11-21(32(6)13-17)25(36)29-18-10-20(31(5)14-18)24(35)26-8-7-9-30(3)4/h10-14H,7-9H2,1-6H3,(H,26,35)(H,27,33)(H,28,34)(H,29,36)
InChIKeyNJKJGUVMXONKIY-UHFFFAOYSA-N
XLogP2.88
TPSA129.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (CID 3009892) is 4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)c(C)s1.
What is the InChIKey of 4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is NJKJGUVMXONKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4S/c1-15-19(12-22(37-15)27-16(2)33)23(34)28-17-11-21(32(6)13-17)25(36)29-18-10-20(31(5)14-18)24(35)26-8-7-9-30(3)4/h10-14H,7-9H2,1-6H3,(H,26,35)(H,27,33)(H,28,34)(H,29,36).
What are the key properties of 4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 2.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 3009892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).