(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride

C27H29Cl2FN4O3S — CID 175482043

IUPAC(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NC(=O)[C@@H](N)Cc3ccccc3)c2)c1.Cl.Cl
InChIInChI=1S/C27H27FN4O3S.2ClH/c1-30-17-20-15-26(23-12-5-6-13-24(23)28)32(18-20)36(34,35)22-11-7-10-21(16-22)31-27(33)25(29)14-19-8-3-2-4-9-19;;/h2-13,15-16,18,25,30H,14,17,29H2,1H3,(H,31,33);2*1H/t25-;;/m0../s1
InChIKeyGWJPIIHOEXMCFZ-WLOLSGMKSA-N
MW579.53 g/mol
LogP4.60
Rot. Bonds9

About (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride

(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride (PubChem CID 175482043) has the molecular formula C27H29Cl2FN4O3S and a molecular weight of 579.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride
PubChem CID175482043
Molecular FormulaC27H29Cl2FN4O3S
Molecular Weight579.53 g/mol
Exact Mass578.13
IUPAC Name(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NC(=O)[C@@H](N)Cc3ccccc3)c2)c1.Cl.Cl
InChIInChI=1S/C27H27FN4O3S.2ClH/c1-30-17-20-15-26(23-12-5-6-13-24(23)28)32(18-20)36(34,35)22-11-7-10-21(16-22)31-27(33)25(29)14-19-8-3-2-4-9-19;;/h2-13,15-16,18,25,30H,14,17,29H2,1H3,(H,31,33);2*1H/t25-;;/m0../s1
InChIKeyGWJPIIHOEXMCFZ-WLOLSGMKSA-N
XLogP4.60
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.53
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 167299072
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-1-methylpyrrolidine-2-carboxamide
CID 167299051
N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride
CID 171614470
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
CID 175590494
ethane;3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(2-morpholin-4-ylethyl)aniline
CID 145128048
N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride
CID 171614438
(2S)-N-[3-(acetylsulfamoyl)phenyl]-2-amino-3-phenylpropanamide
CID 57200354
1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 163197631
1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310301
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 167310344
1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 175421721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride (CID 175482043) is (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NC(=O)[C@@H](N)Cc3ccccc3)c2)c1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride?
The InChIKey is GWJPIIHOEXMCFZ-WLOLSGMKSA-N. The full InChI is InChI=1S/C27H27FN4O3S.2ClH/c1-30-17-20-15-26(23-12-5-6-13-24(23)28)32(18-20)36(34,35)22-11-7-10-21(16-22)31-27(33)25(29)14-19-8-3-2-4-9-19;;/h2-13,15-16,18,25,30H,14,17,29H2,1H3,(H,31,33);2*1H/t25-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride?
(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride has a molecular weight of 579.53 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 175482043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).