1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

C43H50ClF3N6O6S — CID 59297710

IUPAC1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H50ClF3N6O6S/c1-26(2)38(42(57)49-24-30-15-17-34(18-16-30)43(45,46)47)52-39(54)28(4)48-25-36(19-29-11-8-7-9-12-29)51-41(56)33-20-32(22-37(23-33)53(5)60(6,58)59)40(55)50-27(3)31-13-10-14-35(44)21-31/h7-18,20-23,26-28,36,38,48H,19,24-25H2,1-6H3,(H,49,57)(H,50,55)(H,51,56)(H,52,54)/t27-,28+,36+,38+/m1/s1
InChIKeyBVWCHGSCBVQGSP-PGYQPHRQSA-N
MW871.42 g/mol
LogP6.02
Rot. Bonds18

About 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 59297710) has the molecular formula C43H50ClF3N6O6S and a molecular weight of 871.42 g/mol. Its IUPAC name is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
PubChem CID59297710
Molecular FormulaC43H50ClF3N6O6S
Molecular Weight871.42 g/mol
Exact Mass870.32
IUPAC Name1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H50ClF3N6O6S/c1-26(2)38(42(57)49-24-30-15-17-34(18-16-30)43(45,46)47)52-39(54)28(4)48-25-36(19-29-11-8-7-9-12-29)51-41(56)33-20-32(22-37(23-33)53(5)60(6,58)59)40(55)50-27(3)31-13-10-14-35(44)21-31/h7-18,20-23,26-28,36,38,48H,19,24-25H2,1-6H3,(H,49,57)(H,50,55)(H,51,56)(H,52,54)/t27-,28+,36+,38+/m1/s1
InChIKeyBVWCHGSCBVQGSP-PGYQPHRQSA-N
XLogP6.02
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.42
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-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-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (CID 59297710) is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is CC(C)[C@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is BVWCHGSCBVQGSP-PGYQPHRQSA-N. The full InChI is InChI=1S/C43H50ClF3N6O6S/c1-26(2)38(42(57)49-24-30-15-17-34(18-16-30)43(45,46)47)52-39(54)28(4)48-25-36(19-29-11-8-7-9-12-29)51-41(56)33-20-32(22-37(23-33)53(5)60(6,58)59)40(55)50-27(3)31-13-10-14-35(44)21-31/h7-18,20-23,26-28,36,38,48H,19,24-25H2,1-6H3,(H,49,57)(H,50,55)(H,51,56)(H,52,54)/t27-,28+,36+,38+/m1/s1.
What are the key properties of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 871.42 g/mol, XLogP of 6.02, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59297710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).