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

C36H48FN5O7S2 — CID 11193493

IUPAC1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
SMILESCC(C)CNC(=O)[C@H](CCS(C)(=O)=O)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C36H48FN5O7S2/c1-24(2)22-39-36(45)33(16-17-50(5,46)47)38-23-31(18-26-10-8-7-9-11-26)41-35(44)29-19-28(20-32(21-29)42(4)51(6,48)49)34(43)40-25(3)27-12-14-30(37)15-13-27/h7-15,19-21,24-25,31,33,38H,16-18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/m1/s1
InChIKeySJBMDVVYJCULOW-JDRBWAEDSA-N
MW745.94 g/mol
LogP3.22
Rot. Bonds18

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

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 11193493) has the molecular formula C36H48FN5O7S2 and a molecular weight of 745.94 g/mol. Its IUPAC name is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
PubChem CID11193493
Molecular FormulaC36H48FN5O7S2
Molecular Weight745.94 g/mol
Exact Mass745.30
IUPAC Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
SMILESCC(C)CNC(=O)[C@H](CCS(C)(=O)=O)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C36H48FN5O7S2/c1-24(2)22-39-36(45)33(16-17-50(5,46)47)38-23-31(18-26-10-8-7-9-11-26)41-35(44)29-19-28(20-32(21-29)42(4)51(6,48)49)34(43)40-25(3)27-12-14-30(37)15-13-27/h7-15,19-21,24-25,31,33,38H,16-18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/m1/s1
InChIKeySJBMDVVYJCULOW-JDRBWAEDSA-N
XLogP3.22
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.94
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (CID 11193493) is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is CC(C)CNC(=O)[C@H](CCS(C)(=O)=O)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is SJBMDVVYJCULOW-JDRBWAEDSA-N. The full InChI is InChI=1S/C36H48FN5O7S2/c1-24(2)22-39-36(45)33(16-17-50(5,46)47)38-23-31(18-26-10-8-7-9-11-26)41-35(44)29-19-28(20-32(21-29)42(4)51(6,48)49)34(43)40-25(3)27-12-14-30(37)15-13-27/h7-15,19-21,24-25,31,33,38H,16-18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/m1/s1.
What are the key properties of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 745.94 g/mol, XLogP of 3.22, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11193493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).