2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C34H45N9O4S — CID 23730021

IUPAC2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)n(C)c2)c1
InChIInChI=1S/C34H45N9O4S/c1-21(2)12-13-28-29(33(46)36-14-9-15-41(3)4)39-34(48-28)40-32(45)27-18-24(20-43(27)6)38-31(44)26-17-23(19-42(26)5)37-30(35)22-10-8-11-25(16-22)47-7/h8,10-11,16-21H,9,12-15H2,1-7H3,(H2,35,37)(H,36,46)(H,38,44)(H,39,40,45)
InChIKeyXZRCLPUHBOQVPS-UHFFFAOYSA-N
MW675.86 g/mol
LogP4.64
Rot. Bonds15

About 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 23730021) has the molecular formula C34H45N9O4S and a molecular weight of 675.86 g/mol. Its IUPAC name is 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID23730021
Molecular FormulaC34H45N9O4S
Molecular Weight675.86 g/mol
Exact Mass675.33
IUPAC Name2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)n(C)c2)c1
InChIInChI=1S/C34H45N9O4S/c1-21(2)12-13-28-29(33(46)36-14-9-15-41(3)4)39-34(48-28)40-32(45)27-18-24(20-43(27)6)38-31(44)26-17-23(19-42(26)5)37-30(35)22-10-8-11-25(16-22)47-7/h8,10-11,16-21H,9,12-15H2,1-7H3,(H2,35,37)(H,36,46)(H,38,44)(H,39,40,45)
InChIKeyXZRCLPUHBOQVPS-UHFFFAOYSA-N
XLogP4.64
TPSA160.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.86
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 23730021) is 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is COc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)n(C)c2)c1.
What is the InChIKey of 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XZRCLPUHBOQVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9O4S/c1-21(2)12-13-28-29(33(46)36-14-9-15-41(3)4)39-34(48-28)40-32(45)27-18-24(20-43(27)6)38-31(44)26-17-23(19-42(26)5)37-30(35)22-10-8-11-25(16-22)47-7/h8,10-11,16-21H,9,12-15H2,1-7H3,(H2,35,37)(H,36,46)(H,38,44)(H,39,40,45).
What are the key properties of 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 675.86 g/mol, XLogP of 4.64, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23730021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).