N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide

C27H37N7O5S — CID 67184466

IUPACN-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
SMILESCc1sc([N+](=O)[O-])cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(CCC(C)C)c1
InChIInChI=1S/C27H37N7O5S/c1-17(2)8-11-33-16-20(29-25(35)21-14-24(34(38)39)40-18(21)3)13-23(33)27(37)30-19-12-22(32(6)15-19)26(36)28-9-7-10-31(4)5/h12-17H,7-11H2,1-6H3,(H,28,36)(H,29,35)(H,30,37)
InChIKeyZCKSKJHHQAPUCK-UHFFFAOYSA-N
MW571.70 g/mol
LogP4.34
Rot. Bonds13

About N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide

N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide (PubChem CID 67184466) has the molecular formula C27H37N7O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
PubChem CID67184466
Molecular FormulaC27H37N7O5S
Molecular Weight571.70 g/mol
Exact Mass571.26
IUPAC NameN-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
SMILESCc1sc([N+](=O)[O-])cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(CCC(C)C)c1
InChIInChI=1S/C27H37N7O5S/c1-17(2)8-11-33-16-20(29-25(35)21-14-24(34(38)39)40-18(21)3)13-23(33)27(37)30-19-12-22(32(6)15-19)26(36)28-9-7-10-31(4)5/h12-17H,7-11H2,1-6H3,(H,28,36)(H,29,35)(H,30,37)
InChIKeyZCKSKJHHQAPUCK-UHFFFAOYSA-N
XLogP4.34
TPSA143.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 3009871
N-[3-(dimethylamino)propyl]-4-[[1-[2-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-nitropyrrol-1-yl]ethyl]-4-nitropyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 16726955
N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-4-formamido-1-methylpyrrole-2-carboxamide
CID 3009889
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide
CID 59057978
4-[[1-(cyclopropylmethyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
CID 68679548
1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 67181919
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide;hydrochloride
CID 10076179
1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide
CID 22056418
3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide
CID 101065005
4-[[4-(aziridine-1-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 88651473
4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 14106661
4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 3009898

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide (CID 67184466) is N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide is Cc1sc([N+](=O)[O-])cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(CCC(C)C)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
The InChIKey is ZCKSKJHHQAPUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O5S/c1-17(2)8-11-33-16-20(29-25(35)21-14-24(34(38)39)40-18(21)3)13-23(33)27(37)30-19-12-22(32(6)15-19)26(36)28-9-7-10-31(4)5/h12-17H,7-11H2,1-6H3,(H,28,36)(H,29,35)(H,30,37).
What are the key properties of N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide?
N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 4.34, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 67184466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).