N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide

C22H26BrN3O4 — CID 98891748

IUPACN-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NNC(=O)[C@H](C)Oc1cccc(Br)c1
InChIInChI=1S/C22H26BrN3O4/c1-4-14(2)19(24-21(28)16-9-6-5-7-10-16)22(29)26-25-20(27)15(3)30-18-12-8-11-17(23)13-18/h5-15,19H,4H2,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t14-,15-,19-/m0/s1
InChIKeyKPLMFHRQOBBZAZ-DOXZYTNZSA-N
MW476.37 g/mol
LogP3.21
Rot. Bonds8

About N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide

N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 98891748) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID98891748
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC NameN-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NNC(=O)[C@H](C)Oc1cccc(Br)c1
InChIInChI=1S/C22H26BrN3O4/c1-4-14(2)19(24-21(28)16-9-6-5-7-10-16)22(29)26-25-20(27)15(3)30-18-12-8-11-17(23)13-18/h5-15,19H,4H2,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t14-,15-,19-/m0/s1
InChIKeyKPLMFHRQOBBZAZ-DOXZYTNZSA-N
XLogP3.21
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55347885
N-[1-[2-[2-(4-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 46521359
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
2-(3-bromophenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 51161488
[1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 4019762
N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55937323
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124
N-[1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78512632
N'-[2-(3-bromophenoxy)propanoyl]-4-propan-2-ylsulfanylbenzohydrazide
CID 55821696
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55347458
N'-[2-(3-bromophenoxy)propanoyl]-2-fluorobenzohydrazide
CID 51161486
2-(3-bromophenoxy)-N'-[2-(2-phenoxyethoxy)acetyl]propanehydrazide
CID 55789410

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide (CID 98891748) is N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide is CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NNC(=O)[C@H](C)Oc1cccc(Br)c1.
What is the InChIKey of N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is KPLMFHRQOBBZAZ-DOXZYTNZSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-4-14(2)19(24-21(28)16-9-6-5-7-10-16)22(29)26-25-20(27)15(3)30-18-12-8-11-17(23)13-18/h5-15,19H,4H2,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t14-,15-,19-/m0/s1.
What are the key properties of N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 476.37 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 98891748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).