(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride

C18H30ClN3O4S — CID 119687734

IUPAC(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride
SMILESCCOc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1S(=O)(=O)N1CCCC1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-4-25-16-8-7-14(20-18(22)15(19)11-13(2)3)12-17(16)26(23,24)21-9-5-6-10-21;/h7-8,12-13,15H,4-6,9-11,19H2,1-3H3,(H,20,22);1H/t15-;/m0./s1
InChIKeyIAOBOVOXSGXSKZ-RSAXXLAASA-N
MW419.98 g/mol
LogP2.60
Rot. Bonds8

About (2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride (PubChem CID 119687734) has the molecular formula C18H30ClN3O4S and a molecular weight of 419.98 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride
PubChem CID119687734
Molecular FormulaC18H30ClN3O4S
Molecular Weight419.98 g/mol
Exact Mass419.16
IUPAC Name(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride
SMILESCCOc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1S(=O)(=O)N1CCCC1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-4-25-16-8-7-14(20-18(22)15(19)11-13(2)3)12-17(16)26(23,24)21-9-5-6-10-21;/h7-8,12-13,15H,4-6,9-11,19H2,1-3H3,(H,20,22);1H/t15-;/m0./s1
InChIKeyIAOBOVOXSGXSKZ-RSAXXLAASA-N
XLogP2.60
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(4-ethoxy-3-morpholin-4-ylsulfonylphenyl)-4-methylpentanamide
CID 119693241
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-methylpentanamide;hydrochloride
CID 119688751
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55874596
(2S)-2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-methylpentanamide
CID 119693219
1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 51945406
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119270305
2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpentanamide
CID 119687733
2-amino-N-(3-methoxy-4-pyrrolidin-1-ylsulfonylphenyl)pentanamide;hydrochloride
CID 119327459
(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 25440580
2-(2-cyanophenoxy)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55598302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride (CID 119687734) is (2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride is CCOc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1S(=O)(=O)N1CCCC1.Cl.
What is the InChIKey of (2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride?
The InChIKey is IAOBOVOXSGXSKZ-RSAXXLAASA-N. The full InChI is InChI=1S/C18H29N3O4S.ClH/c1-4-25-16-8-7-14(20-18(22)15(19)11-13(2)3)12-17(16)26(23,24)21-9-5-6-10-21;/h7-8,12-13,15H,4-6,9-11,19H2,1-3H3,(H,20,22);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 119687734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).