1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid

C37H45ClF3N5O7S — CID 169427359

IUPAC1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](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)NCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H44ClN5O5S.C2HF3O2/c1-5-32(35(44)38-21-25-14-15-25)37-22-30(16-24-10-7-6-8-11-24)40-34(43)28-17-27(19-31(20-28)41(3)47(4,45)46)33(42)39-23(2)26-12-9-13-29(36)18-26;3-2(4,5)1(6)7/h6-13,17-20,23,25,30,32,37H,5,14-16,21-22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43);(H,6,7)/t23-,30-,32+;/m1./s1
InChIKeyVXXMWQXRBMLPLU-RESIPNCGSA-N
MW796.31 g/mol
LogP5.10
Rot. Bonds16

About 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 169427359) has the molecular formula C37H45ClF3N5O7S and a molecular weight of 796.31 g/mol. Its IUPAC name is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID169427359
Molecular FormulaC37H45ClF3N5O7S
Molecular Weight796.31 g/mol
Exact Mass795.27
IUPAC Name1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](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)NCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H44ClN5O5S.C2HF3O2/c1-5-32(35(44)38-21-25-14-15-25)37-22-30(16-24-10-7-6-8-11-24)40-34(43)28-17-27(19-31(20-28)41(3)47(4,45)46)33(42)39-23(2)26-12-9-13-29(36)18-26;3-2(4,5)1(6)7/h6-13,17-20,23,25,30,32,37H,5,14-16,21-22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43);(H,6,7)/t23-,30-,32+;/m1./s1
InChIKeyVXXMWQXRBMLPLU-RESIPNCGSA-N
XLogP5.10
TPSA174.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.31
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid (CID 169427359) is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid is CC[C@H](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)NCC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VXXMWQXRBMLPLU-RESIPNCGSA-N. The full InChI is InChI=1S/C35H44ClN5O5S.C2HF3O2/c1-5-32(35(44)38-21-25-14-15-25)37-22-30(16-24-10-7-6-8-11-24)40-34(43)28-17-27(19-31(20-28)41(3)47(4,45)46)33(42)39-23(2)26-12-9-13-29(36)18-26;3-2(4,5)1(6)7/h6-13,17-20,23,25,30,32,37H,5,14-16,21-22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43);(H,6,7)/t23-,30-,32+;/m1./s1.
What are the key properties of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid?
1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 796.31 g/mol, XLogP of 5.10, 16 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]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169427359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).