N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide

C29H36N8O4S — CID 11157638

IUPACN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide
SMILESCc1sccc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C29H36N8O4S/c1-18-22(8-11-42-18)26(38)31-19-13-24(36(5)15-19)28(40)33-21-14-25(37(6)17-21)29(41)32-20-12-23(35(4)16-20)27(39)30-9-7-10-34(2)3/h8,11-17H,7,9-10H2,1-6H3,(H,30,39)(H,31,38)(H,32,41)(H,33,40)
InChIKeyANMZQQCWHQHXJU-UHFFFAOYSA-N
MW592.73 g/mol
LogP3.51
Rot. Bonds11

About N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide (PubChem CID 11157638) has the molecular formula C29H36N8O4S and a molecular weight of 592.73 g/mol. Its IUPAC name is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide
PubChem CID11157638
Molecular FormulaC29H36N8O4S
Molecular Weight592.73 g/mol
Exact Mass592.26
IUPAC NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide
SMILESCc1sccc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C29H36N8O4S/c1-18-22(8-11-42-18)26(38)31-19-13-24(36(5)15-19)28(40)33-21-14-25(37(6)17-21)29(41)32-20-12-23(35(4)16-20)27(39)30-9-7-10-34(2)3/h8,11-17H,7,9-10H2,1-6H3,(H,30,39)(H,31,38)(H,32,41)(H,33,40)
InChIKeyANMZQQCWHQHXJU-UHFFFAOYSA-N
XLogP3.51
TPSA134.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide?
The IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide (CID 11157638) is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide?
The canonical SMILES for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide is Cc1sccc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)n(C)c1.
What is the InChIKey of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide?
The InChIKey is ANMZQQCWHQHXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4S/c1-18-22(8-11-42-18)26(38)31-19-13-24(36(5)15-19)28(40)33-21-14-25(37(6)17-21)29(41)32-20-12-23(35(4)16-20)27(39)30-9-7-10-34(2)3/h8,11-17H,7,9-10H2,1-6H3,(H,30,39)(H,31,38)(H,32,41)(H,33,40).
What are the key properties of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide?
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide has a molecular weight of 592.73 g/mol, XLogP of 3.51, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(2-methylthiophene-3-carbonyl)amino]pyrrole-2-carboxamide is sourced from PubChem (CID 11157638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).