N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide

C33H52BrN3O2 — CID 3991934

IUPACN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide
SMILESCCCCCCCCCC(=O)N(CCC(C)C)CC(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C33H52BrN3O2/c1-5-7-9-10-11-12-13-16-32(38)37(24-21-28(3)4)27-33(39)36(22-8-6-2)26-31-15-14-23-35(31)25-29-17-19-30(34)20-18-29/h14-15,17-20,23,28H,5-13,16,21-22,24-27H2,1-4H3
InChIKeyIXEHPJWCIKVFEG-UHFFFAOYSA-N
MW602.70 g/mol
LogP8.44
Rot. Bonds20

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide (PubChem CID 3991934) has the molecular formula C33H52BrN3O2 and a molecular weight of 602.70 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide.

Molecular Properties

Compound NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide
PubChem CID3991934
Molecular FormulaC33H52BrN3O2
Molecular Weight602.70 g/mol
Exact Mass601.32
IUPAC NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide
SMILESCCCCCCCCCC(=O)N(CCC(C)C)CC(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C33H52BrN3O2/c1-5-7-9-10-11-12-13-16-32(38)37(24-21-28(3)4)27-33(39)36(22-8-6-2)26-31-15-14-23-35(31)25-29-17-19-30(34)20-18-29/h14-15,17-20,23,28H,5-13,16,21-22,24-27H2,1-4H3
InChIKeyIXEHPJWCIKVFEG-UHFFFAOYSA-N
XLogP8.44
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide?
The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide (CID 3991934) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide.
What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide?
The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide is CCCCCCCCCC(=O)N(CCC(C)C)CC(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1.
What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide?
The InChIKey is IXEHPJWCIKVFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52BrN3O2/c1-5-7-9-10-11-12-13-16-32(38)37(24-21-28(3)4)27-33(39)36(22-8-6-2)26-31-15-14-23-35(31)25-29-17-19-30(34)20-18-29/h14-15,17-20,23,28H,5-13,16,21-22,24-27H2,1-4H3.
What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide?
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide has a molecular weight of 602.70 g/mol, XLogP of 8.44, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)decanamide is sourced from PubChem (CID 3991934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).