N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide

C34H38F3N5O6S — CID 144699370

IUPACN-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide
SMILESCSc1ccc(-c2ccc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H38F3N5O6S/c1-20(31(46)42-26(16-17-28(38)43)30(45)34(35,36)37)40-33(48)27(18-21-6-4-3-5-7-21)41-29(44)19-39-32(47)24-10-8-22(9-11-24)23-12-14-25(49-2)15-13-23/h3-15,20,26-27,30,45H,16-19H2,1-2H3,(H2,38,43)(H,39,47)(H,40,48)(H,41,44)(H,42,46)/t20-,26?,27-,30?/m0/s1
InChIKeyYZCBOFGBEJFWPH-MIGAKDOKSA-N
MW701.77 g/mol
LogP2.71
Rot. Bonds16

About N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide

N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide (PubChem CID 144699370) has the molecular formula C34H38F3N5O6S and a molecular weight of 701.77 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide
PubChem CID144699370
Molecular FormulaC34H38F3N5O6S
Molecular Weight701.77 g/mol
Exact Mass701.25
IUPAC NameN-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide
SMILESCSc1ccc(-c2ccc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H38F3N5O6S/c1-20(31(46)42-26(16-17-28(38)43)30(45)34(35,36)37)40-33(48)27(18-21-6-4-3-5-7-21)41-29(44)19-39-32(47)24-10-8-22(9-11-24)23-12-14-25(49-2)15-13-23/h3-15,20,26-27,30,45H,16-19H2,1-2H3,(H2,38,43)(H,39,47)(H,40,48)(H,41,44)(H,42,46)/t20-,26?,27-,30?/m0/s1
InChIKeyYZCBOFGBEJFWPH-MIGAKDOKSA-N
XLogP2.71
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.77
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide with MolForge

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Related Compounds

N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(hydroxymethyl)benzamide
CID 144699378
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-fluorophenyl)benzamide
CID 86300947
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
CID 86302057
[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid
CID 118700038
N-[2-[[(2S)-1-[[2-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-phenylpyrazole-4-carboxamide;propane
CID 144699439
N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
CID 123531410
(2S)-N-[(2S)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide
CID 158639531
N-[2-oxo-2-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]ethyl]-4-phenylbenzamide;propane
CID 144699304
(5S)-N-(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)-2,2-dimethyl-4-oxo-5-[[(2S)-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanoyl]amino]-6-phenylhexanamide
CID 162251685
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18313302
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18235496
2-[[(2S)-2-[[(2S)-2-[[2-[[4-[(E)-2-[4-[(E)-2-[4-[[2-[[(2S)-1-[[(2S)-1-(1,2-dicarboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]ethenyl]phenyl]ethenyl]benzoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 132508257

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide?
The IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide (CID 144699370) is N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide is CSc1ccc(-c2ccc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide?
The InChIKey is YZCBOFGBEJFWPH-MIGAKDOKSA-N. The full InChI is InChI=1S/C34H38F3N5O6S/c1-20(31(46)42-26(16-17-28(38)43)30(45)34(35,36)37)40-33(48)27(18-21-6-4-3-5-7-21)41-29(44)19-39-32(47)24-10-8-22(9-11-24)23-12-14-25(49-2)15-13-23/h3-15,20,26-27,30,45H,16-19H2,1-2H3,(H2,38,43)(H,39,47)(H,40,48)(H,41,44)(H,42,46)/t20-,26?,27-,30?/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide?
N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide has a molecular weight of 701.77 g/mol, XLogP of 2.71, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 144699370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).