N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide

C36H43N7O5 — CID 56931985

IUPACN-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide
SMILESCCC(C)n1cc(NC(=O)c2ccc(/C=C/c3ccc(OC)cc3)cn2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(C)c1
InChIInChI=1S/C36H43N7O5/c1-5-25(2)43-24-29(39-34(44)31-13-10-27(22-38-31)7-6-26-8-11-30(47-4)12-9-26)21-33(43)36(46)40-28-20-32(41(3)23-28)35(45)37-14-15-42-16-18-48-19-17-42/h6-13,20-25H,5,14-19H2,1-4H3,(H,37,45)(H,39,44)(H,40,46)/b7-6+
InChIKeyAFRWRFKVGUMTIW-VOTSOKGWSA-N
MW653.78 g/mol
LogP4.94
Rot. Bonds13

About N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide

N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide (PubChem CID 56931985) has the molecular formula C36H43N7O5 and a molecular weight of 653.78 g/mol. Its IUPAC name is N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide
PubChem CID56931985
Molecular FormulaC36H43N7O5
Molecular Weight653.78 g/mol
Exact Mass653.33
IUPAC NameN-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide
SMILESCCC(C)n1cc(NC(=O)c2ccc(/C=C/c3ccc(OC)cc3)cn2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(C)c1
InChIInChI=1S/C36H43N7O5/c1-5-25(2)43-24-29(39-34(44)31-13-10-27(22-38-31)7-6-26-8-11-30(47-4)12-9-26)21-33(43)36(46)40-28-20-32(41(3)23-28)35(45)37-14-15-42-16-18-48-19-17-42/h6-13,20-25H,5,14-19H2,1-4H3,(H,37,45)(H,39,44)(H,40,46)/b7-6+
InChIKeyAFRWRFKVGUMTIW-VOTSOKGWSA-N
XLogP4.94
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.78
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide (CID 56931985) is N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide is CCC(C)n1cc(NC(=O)c2ccc(/C=C/c3ccc(OC)cc3)cn2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(C)c1.
What is the InChIKey of N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide?
The InChIKey is AFRWRFKVGUMTIW-VOTSOKGWSA-N. The full InChI is InChI=1S/C36H43N7O5/c1-5-25(2)43-24-29(39-34(44)31-13-10-27(22-38-31)7-6-26-8-11-30(47-4)12-9-26)21-33(43)36(46)40-28-20-32(41(3)23-28)35(45)37-14-15-42-16-18-48-19-17-42/h6-13,20-25H,5,14-19H2,1-4H3,(H,37,45)(H,39,44)(H,40,46)/b7-6+.
What are the key properties of N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide?
N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide has a molecular weight of 653.78 g/mol, XLogP of 4.94, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-butan-2-yl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-2-carboxamide is sourced from PubChem (CID 56931985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).