N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide

About N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide

N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide (PubChem CID 173486274) has the molecular formula C31H42BrN3O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide.

Molecular Properties

Compound Name	N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide
PubChem CID	173486274
Molecular Formula	C31H42BrN3O3
Molecular Weight	584.60 g/mol
Exact Mass	583.24
IUPAC Name	N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide
SMILES	CCC[C@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)[C@@H]1c1ccc(NC(C)=O)cc1
InChI	InChI=1S/C31H42BrN3O3/c1-9-10-21-17-35(29(34-32)27(21)20-11-13-23(14-12-20)33-19(2)36)18-26(37)22-15-24(30(3,4)5)28(38)25(16-22)31(6,7)8/h11-16,21,27,38H,9-10,17-18H2,1-8H3,(H,33,36)/t21-,27+/m0/s1
InChIKey	IBXRJAWPIWMRNO-KDYSTLNUSA-N
XLogP	7.35
TPSA	82.00 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide (CID 173486274) is N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide is CCC[C@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)[C@@H]1c1ccc(NC(C)=O)cc1.

What is the InChIKey of N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide?

The InChIKey is IBXRJAWPIWMRNO-KDYSTLNUSA-N. The full InChI is InChI=1S/C31H42BrN3O3/c1-9-10-21-17-35(29(34-32)27(21)20-11-13-23(14-12-20)33-19(2)36)18-26(37)22-15-24(30(3,4)5)28(38)25(16-22)31(6,7)8/h11-16,21,27,38H,9-10,17-18H2,1-8H3,(H,33,36)/t21-,27+/m0/s1.

What are the key properties of N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide?

N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide has a molecular weight of 584.60 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 173486274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).