3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid

C35H39F3N6O5 — CID 44536534

IUPAC3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(-n3ccnc3)c2)cc(N2CCCC2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H38N6O3.C2HF3O2/c1-2-36-27-18-26(19-29(20-27)39-14-7-12-32(39)41)33(42)37-30(17-24-8-4-3-5-9-24)31(40)22-35-21-25-10-6-11-28(16-25)38-15-13-34-23-38;3-2(4,5)1(6)7/h3-6,8-11,13,15-16,18-20,23,30-31,35-36,40H,2,7,12,14,17,21-22H2,1H3,(H,37,42);(H,6,7)/t30-,31+;/m0./s1
InChIKeyKIPLDCUHDNFEAS-LBYXUWKHSA-N
MW680.73 g/mol
LogP4.56
Rot. Bonds13

About 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536534) has the molecular formula C35H39F3N6O5 and a molecular weight of 680.73 g/mol. Its IUPAC name is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44536534
Molecular FormulaC35H39F3N6O5
Molecular Weight680.73 g/mol
Exact Mass680.29
IUPAC Name3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(-n3ccnc3)c2)cc(N2CCCC2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H38N6O3.C2HF3O2/c1-2-36-27-18-26(19-29(20-27)39-14-7-12-32(39)41)33(42)37-30(17-24-8-4-3-5-9-24)31(40)22-35-21-25-10-6-11-28(16-25)38-15-13-34-23-38;3-2(4,5)1(6)7/h3-6,8-11,13,15-16,18-20,23,30-31,35-36,40H,2,7,12,14,17,21-22H2,1H3,(H,37,42);(H,6,7)/t30-,31+;/m0./s1
InChIKeyKIPLDCUHDNFEAS-LBYXUWKHSA-N
XLogP4.56
TPSA148.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.73
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Hydroxyethylamine derivative, 16
CID 44143262
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
CID 44528581
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-pyrimidin-5-ylphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid
CID 44536536
N-((2S,3R)-4-(1-(3-(1H-imidazol-1-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49862161
3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
CID 145722471
3-[[4-imidazol-1-yl-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
CID 145722474
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 44536535
(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide
CID 57232419
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591462
3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
CID 69359419
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
CID 69359455
3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
CID 69359459

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid (CID 44536534) is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(-n3ccnc3)c2)cc(N2CCCC2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KIPLDCUHDNFEAS-LBYXUWKHSA-N. The full InChI is InChI=1S/C33H38N6O3.C2HF3O2/c1-2-36-27-18-26(19-29(20-27)39-14-7-12-32(39)41)33(42)37-30(17-24-8-4-3-5-9-24)31(40)22-35-21-25-10-6-11-28(16-25)38-15-13-34-23-38;3-2(4,5)1(6)7/h3-6,8-11,13,15-16,18-20,23,30-31,35-36,40H,2,7,12,14,17,21-22H2,1H3,(H,37,42);(H,6,7)/t30-,31+;/m0./s1.
What are the key properties of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid?
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 680.73 g/mol, XLogP of 4.56, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).