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

C27H27FN4O3S — CID 167299072

IUPAC(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NC(=O)[C@@H](N)Cc3ccccc3)c2)c1
InChIInChI=1S/C27H27FN4O3S/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)/t25-/m0/s1
InChIKeyWPMAKLXMNLRKHK-VWLOTQADSA-N
MW506.60 g/mol
LogP3.76
Rot. Bonds9

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

(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide (PubChem CID 167299072) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide
PubChem CID167299072
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC Name(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NC(=O)[C@@H](N)Cc3ccccc3)c2)c1
InChIInChI=1S/C27H27FN4O3S/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)/t25-/m0/s1
InChIKeyWPMAKLXMNLRKHK-VWLOTQADSA-N
XLogP3.76
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide (CID 167299072) is (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NC(=O)[C@@H](N)Cc3ccccc3)c2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The InChIKey is WPMAKLXMNLRKHK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27FN4O3S/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)/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?
(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide has a molecular weight of 506.60 g/mol, XLogP of 3.76, 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 is sourced from PubChem (CID 167299072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).