(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate

C27H30FN3O5S — CID 11466674

IUPAC(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
SMILESC[C@@H](NC(=O)c1cc(C(=O)OCC(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)30-26(32)21-14-22(16-25(15-21)31(2)37(3,34)35)27(33)36-17-24(29)13-19-7-5-4-6-8-19/h4-12,14-16,18,24H,13,17,29H2,1-3H3,(H,30,32)/t18-,24?/m1/s1
InChIKeyRUWNMBRNVTZAIE-QFADGXAASA-N
MW527.62 g/mol
LogP3.44
Rot. Bonds10

About (2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate

(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 11466674) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is (2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Name(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
PubChem CID11466674
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC Name(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
SMILESC[C@@H](NC(=O)c1cc(C(=O)OCC(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)30-26(32)21-14-22(16-25(15-21)31(2)37(3,34)35)27(33)36-17-24(29)13-19-7-5-4-6-8-19/h4-12,14-16,18,24H,13,17,29H2,1-3H3,(H,30,32)/t18-,24?/m1/s1
InChIKeyRUWNMBRNVTZAIE-QFADGXAASA-N
XLogP3.44
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2R)-2-amino-3-phenylpropoxy]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 46881613
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 58699979
3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11490373
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 11342913
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 72707873
3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11398387
[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]methyl 2-amino-2-benzyl-3-hydroxypropanoate
CID 46881696
3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11203538
1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 10326603
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-[2-methoxyethyl(methyl)carbamoyl]pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 73426732
3-[(2-amino-2-benzylpentoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 58856341
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 73425707

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of (2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate (CID 11466674) is (2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for (2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for (2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate is C[C@@H](NC(=O)c1cc(C(=O)OCC(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.
What is the InChIKey of (2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is RUWNMBRNVTZAIE-QFADGXAASA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)30-26(32)21-14-22(16-25(15-21)31(2)37(3,34)35)27(33)36-17-24(29)13-19-7-5-4-6-8-19/h4-12,14-16,18,24H,13,17,29H2,1-3H3,(H,30,32)/t18-,24?/m1/s1.
What are the key properties of (2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 527.62 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 11466674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).