3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C27H31FN4O4S — CID 23647396

IUPAC3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CN)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C27H31FN4O4S/c1-18(20-9-11-23(28)12-10-20)30-26(33)21-14-22(16-25(15-21)32(2)37(3,35)36)27(34)31-24(17-29)13-19-7-5-4-6-8-19/h4-12,14-16,18,24H,13,17,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,24+/m1/s1
InChIKeyYZEIFYCEDBCRSP-KOSHJBKYSA-N
MW526.63 g/mol
LogP3.01
Rot. Bonds10

About 3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 23647396) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is 3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
PubChem CID23647396
Molecular FormulaC27H31FN4O4S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Name3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CN)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C27H31FN4O4S/c1-18(20-9-11-23(28)12-10-20)30-26(33)21-14-22(16-25(15-21)32(2)37(3,35)36)27(34)31-24(17-29)13-19-7-5-4-6-8-19/h4-12,14-16,18,24H,13,17,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,24+/m1/s1
InChIKeyYZEIFYCEDBCRSP-KOSHJBKYSA-N
XLogP3.01
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 23647396) is 3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CN)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.
What is the InChIKey of 3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is YZEIFYCEDBCRSP-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-18(20-9-11-23(28)12-10-20)30-26(33)21-14-22(16-25(15-21)32(2)37(3,35)36)27(34)31-24(17-29)13-19-7-5-4-6-8-19/h4-12,14-16,18,24H,13,17,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,24+/m1/s1.
What are the key properties of 3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 526.63 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S)-1-amino-3-phenylpropan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 23647396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).