8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid

C29H35F3N2O5 — CID 163684987

IUPAC8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C29H35F3N2O5/c30-29(31,32)25(35)20-23(18-21-12-6-4-7-13-21)27(38)34-24(19-22-14-8-5-9-15-22)28(39)33-17-11-3-1-2-10-16-26(36)37/h4-9,12-15,23-24H,1-3,10-11,16-20H2,(H,33,39)(H,34,38)(H,36,37)/t23-,24+/m0/s1
InChIKeyJOBRMHRPBQETQT-BJKOFHAPSA-N
MW548.60 g/mol
LogP4.64
Rot. Bonds17

About 8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid

8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid (PubChem CID 163684987) has the molecular formula C29H35F3N2O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is 8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid.

Molecular Properties

Compound Name8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid
PubChem CID163684987
Molecular FormulaC29H35F3N2O5
Molecular Weight548.60 g/mol
Exact Mass548.25
IUPAC Name8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C29H35F3N2O5/c30-29(31,32)25(35)20-23(18-21-12-6-4-7-13-21)27(38)34-24(19-22-14-8-5-9-15-22)28(39)33-17-11-3-1-2-10-16-26(36)37/h4-9,12-15,23-24H,1-3,10-11,16-20H2,(H,33,39)(H,34,38)(H,36,37)/t23-,24+/m0/s1
InChIKeyJOBRMHRPBQETQT-BJKOFHAPSA-N
XLogP4.64
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid
CID 89041039
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid
CID 119219942
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide
CID 74996200
2-(methylamino)-N-[6-(methylamino)hexyl]-3-phenylpropanamide
CID 172626022

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid?
The IUPAC name of 8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid (CID 163684987) is 8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid.
What is the SMILES notation for 8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid?
The canonical SMILES for 8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid is O=C(O)CCCCCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)C(F)(F)F)Cc1ccccc1.
What is the InChIKey of 8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid?
The InChIKey is JOBRMHRPBQETQT-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H35F3N2O5/c30-29(31,32)25(35)20-23(18-21-12-6-4-7-13-21)27(38)34-24(19-22-14-8-5-9-15-22)28(39)33-17-11-3-1-2-10-16-26(36)37/h4-9,12-15,23-24H,1-3,10-11,16-20H2,(H,33,39)(H,34,38)(H,36,37)/t23-,24+/m0/s1.
What are the key properties of 8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid?
8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid has a molecular weight of 548.60 g/mol, XLogP of 4.64, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R)-2-[[(2S)-2-benzyl-5,5,5-trifluoro-4-oxopentanoyl]amino]-3-phenylpropanoyl]amino]octanoic acid is sourced from PubChem (CID 163684987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).