N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide

C26H30N4O3 — CID 55814653

IUPACN-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C26H30N4O3/c1-16(2)20-9-11-22(12-10-20)30-17(3)13-23(18(30)4)26(33)28-14-19-5-7-21(8-6-19)25(32)29-15-24(27)31/h5-13,16H,14-15H2,1-4H3,(H2,27,31)(H,28,33)(H,29,32)
InChIKeySHYPMMYROLYSIQ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.36
Rot. Bonds8

About N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide

N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide (PubChem CID 55814653) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide
PubChem CID55814653
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C26H30N4O3/c1-16(2)20-9-11-22(12-10-20)30-17(3)13-23(18(30)4)26(33)28-14-19-5-7-21(8-6-19)25(32)29-15-24(27)31/h5-13,16H,14-15H2,1-4H3,(H2,27,31)(H,28,33)(H,29,32)
InChIKeySHYPMMYROLYSIQ-UHFFFAOYSA-N
XLogP3.36
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 60516632
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
ethyl (NZ)-N-[amino-[4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
CID 53258910
benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
CID 75994496
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 110405180
2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[(3-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
CID 60509128
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide
CID 55961916
4-[[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541625
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
N-(2-amino-2-oxoethyl)-4-[[[4-(butan-2-ylsulfamoyl)benzoyl]amino]methyl]benzamide
CID 46494464
N-[[4-(ethylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 78876617

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide?
The IUPAC name of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide (CID 55814653) is N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)c(C)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide?
The InChIKey is SHYPMMYROLYSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-16(2)20-9-11-22(12-10-20)30-17(3)13-23(18(30)4)26(33)28-14-19-5-7-21(8-6-19)25(32)29-15-24(27)31/h5-13,16H,14-15H2,1-4H3,(H2,27,31)(H,28,33)(H,29,32).
What are the key properties of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide?
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 55814653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).