N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide

C35H46N8O5 — CID 3009876

IUPACN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide
SMILESCOc1cccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(CCC(C)C)c3)n(C)c2)c1
InChIInChI=1S/C35H46N8O5/c1-23(2)12-15-43-22-27(19-31(43)35(47)38-26-17-29(41(5)21-26)33(45)36-13-9-14-40(3)4)39-34(46)30-18-25(20-42(30)6)37-32(44)24-10-8-11-28(16-24)48-7/h8,10-11,16-23H,9,12-15H2,1-7H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)
InChIKeyUWDPSOFSWAXXBU-UHFFFAOYSA-N
MW658.80 g/mol
LogP4.66
Rot. Bonds15

About N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide (PubChem CID 3009876) has the molecular formula C35H46N8O5 and a molecular weight of 658.80 g/mol. Its IUPAC name is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide
PubChem CID3009876
Molecular FormulaC35H46N8O5
Molecular Weight658.80 g/mol
Exact Mass658.36
IUPAC NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide
SMILESCOc1cccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(CCC(C)C)c3)n(C)c2)c1
InChIInChI=1S/C35H46N8O5/c1-23(2)12-15-43-22-27(19-31(43)35(47)38-26-17-29(41(5)21-26)33(45)36-13-9-14-40(3)4)39-34(46)30-18-25(20-42(30)6)37-32(44)24-10-8-11-28(16-24)48-7/h8,10-11,16-23H,9,12-15H2,1-7H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)
InChIKeyUWDPSOFSWAXXBU-UHFFFAOYSA-N
XLogP4.66
TPSA143.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.80
LogP ≤ 54.66
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-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide (CID 3009876) is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide is COc1cccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(CCC(C)C)c3)n(C)c2)c1.
What is the InChIKey of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is UWDPSOFSWAXXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O5/c1-23(2)12-15-43-22-27(19-31(43)35(47)38-26-17-29(41(5)21-26)33(45)36-13-9-14-40(3)4)39-34(46)30-18-25(20-42(30)6)37-32(44)24-10-8-11-28(16-24)48-7/h8,10-11,16-23H,9,12-15H2,1-7H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46).
What are the key properties of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide?
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 658.80 g/mol, XLogP of 4.66, 15 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-(3-methylbutyl)pyrrol-3-yl]-4-[(3-methoxybenzoyl)amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 3009876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).