4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride

C20H34Cl2N4O2 — CID 119881981

IUPAC4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(C(=O)NCCN2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C20H32N4O2.2ClH/c1-20(2,3)17(21)19(26)23-14-15-6-8-16(9-7-15)18(25)22-10-13-24-11-4-5-12-24;;/h6-9,17H,4-5,10-14,21H2,1-3H3,(H,22,25)(H,23,26);2*1H/t17-;;/m1../s1
InChIKeyXFTUDNQWLWHNBH-ZEECNFPPSA-N
MW433.42 g/mol
LogP2.35
Rot. Bonds7

About 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride

4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride (PubChem CID 119881981) has the molecular formula C20H34Cl2N4O2 and a molecular weight of 433.42 g/mol. Its IUPAC name is 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
PubChem CID119881981
Molecular FormulaC20H34Cl2N4O2
Molecular Weight433.42 g/mol
Exact Mass432.21
IUPAC Name4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(C(=O)NCCN2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C20H32N4O2.2ClH/c1-20(2,3)17(21)19(26)23-14-15-6-8-16(9-7-15)18(25)22-10-13-24-11-4-5-12-24;;/h6-9,17H,4-5,10-14,21H2,1-3H3,(H,22,25)(H,23,26);2*1H/t17-;;/m1../s1
InChIKeyXFTUDNQWLWHNBH-ZEECNFPPSA-N
XLogP2.35
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-aminopropanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119881976
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885629
4-[(2-aminopentanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881963
4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881951
(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119867271
4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 167761876
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119713155
4-[[(2-amino-2-phenylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 120596728
4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 120613089
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721
(2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
CID 119845096
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119864759

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
The IUPAC name of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride (CID 119881981) is 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride.
What is the SMILES notation for 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
The canonical SMILES for 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1ccc(C(=O)NCCN2CCCC2)cc1.Cl.Cl.
What is the InChIKey of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
The InChIKey is XFTUDNQWLWHNBH-ZEECNFPPSA-N. The full InChI is InChI=1S/C20H32N4O2.2ClH/c1-20(2,3)17(21)19(26)23-14-15-6-8-16(9-7-15)18(25)22-10-13-24-11-4-5-12-24;;/h6-9,17H,4-5,10-14,21H2,1-3H3,(H,22,25)(H,23,26);2*1H/t17-;;/m1../s1.
What are the key properties of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride has a molecular weight of 433.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride is sourced from PubChem (CID 119881981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).