propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate

C36H40F2N4O4S — CID 57122840

IUPACpropan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1cc(C(c2ccc(F)cc2)N(CCn2ccnc2)C(C)=O)ccc1Cc1ccc(F)cc1)C(=O)OC(C)C
InChIInChI=1S/C36H40F2N4O4S/c1-24(2)46-36(45)33(15-20-47-4)40-35(44)32-22-29(8-7-28(32)21-26-5-11-30(37)12-6-26)34(27-9-13-31(38)14-10-27)42(25(3)43)19-18-41-17-16-39-23-41/h5-14,16-17,22-24,33-34H,15,18-21H2,1-4H3,(H,40,44)/t33-,34?/m0/s1
InChIKeyNYNBMCMKNQXZQR-CDRRMRQFSA-N
MW662.80 g/mol
LogP6.19
Rot. Bonds15

About propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate

propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 57122840) has the molecular formula C36H40F2N4O4S and a molecular weight of 662.80 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID57122840
Molecular FormulaC36H40F2N4O4S
Molecular Weight662.80 g/mol
Exact Mass662.27
IUPAC Namepropan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1cc(C(c2ccc(F)cc2)N(CCn2ccnc2)C(C)=O)ccc1Cc1ccc(F)cc1)C(=O)OC(C)C
InChIInChI=1S/C36H40F2N4O4S/c1-24(2)46-36(45)33(15-20-47-4)40-35(44)32-22-29(8-7-28(32)21-26-5-11-30(37)12-6-26)34(27-9-13-31(38)14-10-27)42(25(3)43)19-18-41-17-16-39-23-41/h5-14,16-17,22-24,33-34H,15,18-21H2,1-4H3,(H,40,44)/t33-,34?/m0/s1
InChIKeyNYNBMCMKNQXZQR-CDRRMRQFSA-N
XLogP6.19
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57176847
methyl (2S)-2-[[2-(4-fluorophenyl)-4-[(4-fluorophenyl)-(2-imidazol-1-ylethoxy)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57236203
(2S)-2-[[5-[[[2-(4-fluorophenyl)-2-(1H-imidazol-2-yl)ethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70296221
(2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70155529
2-[2-(4-fluorophenyl)ethyl]-5-(3-imidazol-1-ylprop-1-enyl)-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
CID 70157303
tert-butyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57061568
2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
CID 139906012
5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid
CID 70157075
methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 157331376
propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
CID 3855823
2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 23436413
2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide
CID 154122611

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 57122840) is propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1cc(C(c2ccc(F)cc2)N(CCn2ccnc2)C(C)=O)ccc1Cc1ccc(F)cc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is NYNBMCMKNQXZQR-CDRRMRQFSA-N. The full InChI is InChI=1S/C36H40F2N4O4S/c1-24(2)46-36(45)33(15-20-47-4)40-35(44)32-22-29(8-7-28(32)21-26-5-11-30(37)12-6-26)34(27-9-13-31(38)14-10-27)42(25(3)43)19-18-41-17-16-39-23-41/h5-14,16-17,22-24,33-34H,15,18-21H2,1-4H3,(H,40,44)/t33-,34?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 662.80 g/mol, XLogP of 6.19, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57122840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).