4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide

C17H24BrN3O3 — CID 2650230

IUPAC4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCCN(CC(=O)NC(C)C)C(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrN3O3/c1-5-21(10-15(22)19-11(2)3)17(24)12(4)20-16(23)13-6-8-14(18)9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,19,22)(H,20,23)/t12-/m0/s1
InChIKeyVJYUQTKKLYECRW-LBPRGKRZSA-N
MW398.30 g/mol
LogP1.94
Rot. Bonds7

About 4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide

4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 2650230) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID2650230
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Name4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCCN(CC(=O)NC(C)C)C(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrN3O3/c1-5-21(10-15(22)19-11(2)3)17(24)12(4)20-16(23)13-6-8-14(18)9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,19,22)(H,20,23)/t12-/m0/s1
InChIKeyVJYUQTKKLYECRW-LBPRGKRZSA-N
XLogP1.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide (CID 2650230) is 4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide is CCN(CC(=O)NC(C)C)C(=O)[C@H](C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is VJYUQTKKLYECRW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-5-21(10-15(22)19-11(2)3)17(24)12(4)20-16(23)13-6-8-14(18)9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,19,22)(H,20,23)/t12-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide?
4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 398.30 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 2650230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).