2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C20H26BrN3O3 — CID 97347306

IUPAC2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)NC[C@@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C20H26BrN3O3/c1-12(2)18(23-19(26)15-5-3-4-6-16(15)21)20(27)22-10-13-9-17(25)24(11-13)14-7-8-14/h3-6,12-14,18H,7-11H2,1-2H3,(H,22,27)(H,23,26)/t13-,18+/m0/s1
InChIKeyBFXLAVNAWYBKNJ-SCLBCKFNSA-N
MW436.35 g/mol
LogP2.33
Rot. Bonds7

About 2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 97347306) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID97347306
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Name2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)NC[C@@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C20H26BrN3O3/c1-12(2)18(23-19(26)15-5-3-4-6-16(15)21)20(27)22-10-13-9-17(25)24(11-13)14-7-8-14/h3-6,12-14,18H,7-11H2,1-2H3,(H,22,27)(H,23,26)/t13-,18+/m0/s1
InChIKeyBFXLAVNAWYBKNJ-SCLBCKFNSA-N
XLogP2.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 97347306) is 2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)NC[C@@H]1CC(=O)N(C2CC2)C1.
What is the InChIKey of 2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is BFXLAVNAWYBKNJ-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c1-12(2)18(23-19(26)15-5-3-4-6-16(15)21)20(27)22-10-13-9-17(25)24(11-13)14-7-8-14/h3-6,12-14,18H,7-11H2,1-2H3,(H,22,27)(H,23,26)/t13-,18+/m0/s1.
What are the key properties of 2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 436.35 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R)-1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 97347306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).