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

C19H30N4O2 — CID 119885629

IUPAC4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(C(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C19H30N4O2/c1-19(2,3)16(20)18(25)22-15-8-6-14(7-9-15)17(24)21-10-13-23-11-4-5-12-23/h6-9,16H,4-5,10-13,20H2,1-3H3,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyIYPYSLXVFLQAKF-MRXNPFEDSA-N
MW346.48 g/mol
LogP1.82
Rot. Bonds6

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

4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 119885629) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID119885629
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(C(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C19H30N4O2/c1-19(2,3)16(20)18(25)22-15-8-6-14(7-9-15)17(24)21-10-13-23-11-4-5-12-23/h6-9,16H,4-5,10-13,20H2,1-3H3,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyIYPYSLXVFLQAKF-MRXNPFEDSA-N
XLogP1.82
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881981
(2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide
CID 119871145
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61179042
4-[(3-amino-3-phenylpropanoyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119953883
4-[(2-aminopropanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119881976
4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-N-cyclopropylbenzamide
CID 103928702
4-[(2-amino-3,3-dimethylbutanoyl)amino]-N-cyclopropylbenzamide
CID 76887468
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
4-[[2-(cyclopropylmethylamino)acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885631
4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881951
4-[(2-amino-3-phenylpropanoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 119865081

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 119885629) is 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is CC(C)(C)[C@H](N)C(=O)Nc1ccc(C(=O)NCCN2CCCC2)cc1.
What is the InChIKey of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is IYPYSLXVFLQAKF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-19(2,3)16(20)18(25)22-15-8-6-14(7-9-15)17(24)21-10-13-23-11-4-5-12-23/h6-9,16H,4-5,10-13,20H2,1-3H3,(H,21,24)(H,22,25)/t16-/m1/s1.
What are the key properties of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 346.48 g/mol, XLogP of 1.82, 6 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]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 119885629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).