(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

C39H46F3N3O6 — CID 162251685

IUPAC(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
SMILESCC(C)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(C)(C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F
InChIInChI=1S/C39H46F3N3O6/c1-24(2)29(22-32(46)28-17-15-27(16-18-28)26-13-9-6-10-14-26)36(50)44-31(21-25-11-7-5-8-12-25)33(47)23-38(3,4)37(51)45-30(19-20-34(43)48)35(49)39(40,41)42/h5-18,24,29-31,35,49H,19-23H2,1-4H3,(H2,43,48)(H,44,50)(H,45,51)/t29-,30?,31-,35?/m0/s1
InChIKeyZYBPMUMWWIHDAX-DYVMJBCXSA-N
MW709.81 g/mol
LogP5.59
Rot. Bonds18

About (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

(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 (PubChem CID 162251685) has the molecular formula C39H46F3N3O6 and a molecular weight of 709.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162251685
Molecular FormulaC39H46F3N3O6
Molecular Weight709.81 g/mol
Exact Mass709.33
IUPAC Name(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
SMILESCC(C)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(C)(C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F
InChIInChI=1S/C39H46F3N3O6/c1-24(2)29(22-32(46)28-17-15-27(16-18-28)26-13-9-6-10-14-26)36(50)44-31(21-25-11-7-5-8-12-25)33(47)23-38(3,4)37(51)45-30(19-20-34(43)48)35(49)39(40,41)42/h5-18,24,29-31,35,49H,19-23H2,1-4H3,(H2,43,48)(H,44,50)(H,45,51)/t29-,30?,31-,35?/m0/s1
InChIKeyZYBPMUMWWIHDAX-DYVMJBCXSA-N
XLogP5.59
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.81
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide
CID 162010154
(2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide
CID 159437525
(2R,5S)-2-methyl-5-[[(2S)-4-[4-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide
CID 160711942
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
(2R,5S)-2-methyl-5-[[(2S)-4-[3-(3-methyldiazirin-3-yl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-6-phenyl-N-(1,1,1-trifluoro-2-hydroxy-6-oxoheptan-3-yl)hexanamide
CID 160711943
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
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)-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-[(2S)-1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxyhexan-3-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
CID 162593716
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(C)(C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is ZYBPMUMWWIHDAX-DYVMJBCXSA-N. The full InChI is InChI=1S/C39H46F3N3O6/c1-24(2)29(22-32(46)28-17-15-27(16-18-28)26-13-9-6-10-14-26)36(50)44-31(21-25-11-7-5-8-12-25)33(47)23-38(3,4)37(51)45-30(19-20-34(43)48)35(49)39(40,41)42/h5-18,24,29-31,35,49H,19-23H2,1-4H3,(H2,43,48)(H,44,50)(H,45,51)/t29-,30?,31-,35?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 709.81 g/mol, XLogP of 5.59, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162251685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).