(2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid

C31H46F3N7O6 — CID 166980308

IUPAC(2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid
SMILESCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C31H46F3N7O6/c1-22(42)39-25(11-5-8-21-38-41-35)29(45)37-20-6-2-3-13-28(44)40-26(30(46)47)12-4-7-19-36-27(43)14-9-10-23-15-17-24(18-16-23)31(32,33)34/h15-18,25-26H,2-14,19-21H2,1H3,(H,36,43)(H,37,45)(H,39,42)(H,40,44)(H,46,47)/t25-,26-/m0/s1
InChIKeyPQSOIJDEJOVYTH-UIOOFZCWSA-N
MW669.75 g/mol
LogP4.55
Rot. Bonds24

About (2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid

(2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid (PubChem CID 166980308) has the molecular formula C31H46F3N7O6 and a molecular weight of 669.75 g/mol. Its IUPAC name is (2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid
PubChem CID166980308
Molecular FormulaC31H46F3N7O6
Molecular Weight669.75 g/mol
Exact Mass669.35
IUPAC Name(2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid
SMILESCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C31H46F3N7O6/c1-22(42)39-25(11-5-8-21-38-41-35)29(45)37-20-6-2-3-13-28(44)40-26(30(46)47)12-4-7-19-36-27(43)14-9-10-23-15-17-24(18-16-23)31(32,33)34/h15-18,25-26H,2-14,19-21H2,1H3,(H,36,43)(H,37,45)(H,39,42)(H,40,44)(H,46,47)/t25-,26-/m0/s1
InChIKeyPQSOIJDEJOVYTH-UIOOFZCWSA-N
XLogP4.55
TPSA202.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.75
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
N-(4-azidobutyl)-4-phenylbutanamide
CID 114182194
(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
CID 58107663
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170094947
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid
CID 101269299
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid
CID 70141954
benzyl N-[(5S)-5-[[(2S)-2-(11-azidoundecanoylamino)-3-phenylmethoxypropanoyl]amino]-6-(3,3-dimethylbutylamino)-6-oxohexyl]carbamate
CID 10842756

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid (CID 166980308) is (2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid is CC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid?
The InChIKey is PQSOIJDEJOVYTH-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H46F3N7O6/c1-22(42)39-25(11-5-8-21-38-41-35)29(45)37-20-6-2-3-13-28(44)40-26(30(46)47)12-4-7-19-36-27(43)14-9-10-23-15-17-24(18-16-23)31(32,33)34/h15-18,25-26H,2-14,19-21H2,1H3,(H,36,43)(H,37,45)(H,39,42)(H,40,44)(H,46,47)/t25-,26-/m0/s1.
What are the key properties of (2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid?
(2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid has a molecular weight of 669.75 g/mol, XLogP of 4.55, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid is sourced from PubChem (CID 166980308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).