ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate

C30H37F4N3O6S — CID 11342699

IUPACethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C(=O)C1
InChIInChI=1S/C30H37F4N3O6S/c1-5-43-28(40)37-16-6-7-23(25(38)18-37)36-27(39)24(17-29(2,3)31)35-26(30(32,33)34)21-10-8-19(9-11-21)20-12-14-22(15-13-20)44(4,41)42/h8-15,23-24,26,35H,5-7,16-18H2,1-4H3,(H,36,39)/t23?,24-,26-/m0/s1
InChIKeyWILVMDVKNXRXEO-VNNQTNQMSA-N
MW643.70 g/mol
LogP4.76
Rot. Bonds10

About ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate

ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate (PubChem CID 11342699) has the molecular formula C30H37F4N3O6S and a molecular weight of 643.70 g/mol. Its IUPAC name is ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate
PubChem CID11342699
Molecular FormulaC30H37F4N3O6S
Molecular Weight643.70 g/mol
Exact Mass643.23
IUPAC Nameethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C(=O)C1
InChIInChI=1S/C30H37F4N3O6S/c1-5-43-28(40)37-16-6-7-23(25(38)18-37)36-27(39)24(17-29(2,3)31)35-26(30(32,33)34)21-10-8-19(9-11-21)20-12-14-22(15-13-20)44(4,41)42/h8-15,23-24,26,35H,5-7,16-18H2,1-4H3,(H,36,39)/t23?,24-,26-/m0/s1
InChIKeyWILVMDVKNXRXEO-VNNQTNQMSA-N
XLogP4.76
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.70
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate with MolForge

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Related Compounds

ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 25228477
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide
CID 11434215
(2S)-4-fluoro-4-methyl-N-[(2R)-2-methyl-4-oxooxolan-3-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 152866283
(2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 11285364
bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)
CID 155887667
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
(2S)-N-but-3-yn-2-yl-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 142603081
(2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 143436740
(4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one
CID 157355823
4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 11433789
(2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633881

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate (CID 11342699) is ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate is CCOC(=O)N1CCCC(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C(=O)C1.
What is the InChIKey of ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate?
The InChIKey is WILVMDVKNXRXEO-VNNQTNQMSA-N. The full InChI is InChI=1S/C30H37F4N3O6S/c1-5-43-28(40)37-16-6-7-23(25(38)18-37)36-27(39)24(17-29(2,3)31)35-26(30(32,33)34)21-10-8-19(9-11-21)20-12-14-22(15-13-20)44(4,41)42/h8-15,23-24,26,35H,5-7,16-18H2,1-4H3,(H,36,39)/t23?,24-,26-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate?
ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate has a molecular weight of 643.70 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate is sourced from PubChem (CID 11342699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).