N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide

C46H44F3N5O6 — CID 138470581

IUPACN-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)C(=O)NC(Cc1cccc(C(F)(F)F)c1)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C46H44F3N5O6/c1-29(51-43(58)38(26-30-12-5-2-6-13-30)52-40(55)28-31-14-7-3-8-15-31)41(56)45(60)54-39(27-33-16-11-19-36(24-33)46(47,48)49)44(59)53-37(42(50)57)25-32-20-22-35(23-21-32)34-17-9-4-10-18-34/h2-24,29,37-39H,25-28H2,1H3,(H2,50,57)(H,51,58)(H,52,55)(H,53,59)(H,54,60)
InChIKeyJJXTZUQAVKOSJT-UHFFFAOYSA-N
MW819.88 g/mol
LogP4.66
Rot. Bonds18

About N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide

N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide (PubChem CID 138470581) has the molecular formula C46H44F3N5O6 and a molecular weight of 819.88 g/mol. Its IUPAC name is N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide.

Molecular Properties

Compound NameN-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
PubChem CID138470581
Molecular FormulaC46H44F3N5O6
Molecular Weight819.88 g/mol
Exact Mass819.32
IUPAC NameN-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)C(=O)NC(Cc1cccc(C(F)(F)F)c1)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C46H44F3N5O6/c1-29(51-43(58)38(26-30-12-5-2-6-13-30)52-40(55)28-31-14-7-3-8-15-31)41(56)45(60)54-39(27-33-16-11-19-36(24-33)46(47,48)49)44(59)53-37(42(50)57)25-32-20-22-35(23-21-32)34-17-9-4-10-18-34/h2-24,29,37-39H,25-28H2,1H3,(H2,50,57)(H,51,58)(H,52,55)(H,53,59)(H,54,60)
InChIKeyJJXTZUQAVKOSJT-UHFFFAOYSA-N
XLogP4.66
TPSA176.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500819.88
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide with MolForge

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Related Compounds

N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
CID 138470603
N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
CID 138470673
2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid
CID 138480847
N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
CID 138470460
N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
CID 138470487
(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide
CID 138470712
3-[[(2S)-3-(4-bromophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
CID 138480856
(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
CID 58746729
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[[2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide
CID 138470691
3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 138480958
N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 123411994

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?
The IUPAC name of N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide (CID 138470581) is N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide.
What is the SMILES notation for N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?
The canonical SMILES for N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide is CC(NC(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)C(=O)NC(Cc1cccc(C(F)(F)F)c1)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(N)=O.
What is the InChIKey of N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?
The InChIKey is JJXTZUQAVKOSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F3N5O6/c1-29(51-43(58)38(26-30-12-5-2-6-13-30)52-40(55)28-31-14-7-3-8-15-31)41(56)45(60)54-39(27-33-16-11-19-36(24-33)46(47,48)49)44(59)53-37(42(50)57)25-32-20-22-35(23-21-32)34-17-9-4-10-18-34/h2-24,29,37-39H,25-28H2,1H3,(H2,50,57)(H,51,58)(H,52,55)(H,53,59)(H,54,60).
What are the key properties of N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?
N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide has a molecular weight of 819.88 g/mol, XLogP of 4.66, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide is sourced from PubChem (CID 138470581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).