[(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate

C40H46F6N2O5 — CID 58899018

IUPAC[(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C40H46F6N2O5/c1-2-3-4-5-6-7-8-9-16-24-35(50)47-33(26-29-20-14-11-15-21-29)37(51)48-32(25-28-18-12-10-13-19-28)34(49)27-53-38(52)36-30(39(41,42)43)22-17-23-31(36)40(44,45)46/h10-15,17-23,32-33H,2-9,16,24-27H2,1H3,(H,47,50)(H,48,51)/t32-,33?/m0/s1
InChIKeyGYYZRJGWCOACMF-JEFWXSHNSA-N
MW748.81 g/mol
LogP8.83
Rot. Bonds21

About [(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate

[(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate (PubChem CID 58899018) has the molecular formula C40H46F6N2O5 and a molecular weight of 748.81 g/mol. Its IUPAC name is [(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
PubChem CID58899018
Molecular FormulaC40H46F6N2O5
Molecular Weight748.81 g/mol
Exact Mass748.33
IUPAC Name[(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C40H46F6N2O5/c1-2-3-4-5-6-7-8-9-16-24-35(50)47-33(26-29-20-14-11-15-21-29)37(51)48-32(25-28-18-12-10-13-19-28)34(49)27-53-38(52)36-30(39(41,42)43)22-17-23-31(36)40(44,45)46/h10-15,17-23,32-33H,2-9,16,24-27H2,1H3,(H,47,50)(H,48,51)/t32-,33?/m0/s1
InChIKeyGYYZRJGWCOACMF-JEFWXSHNSA-N
XLogP8.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.81
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate (CID 58899018) is [(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate is CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of [(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is GYYZRJGWCOACMF-JEFWXSHNSA-N. The full InChI is InChI=1S/C40H46F6N2O5/c1-2-3-4-5-6-7-8-9-16-24-35(50)47-33(26-29-20-14-11-15-21-29)37(51)48-32(25-28-18-12-10-13-19-28)34(49)27-53-38(52)36-30(39(41,42)43)22-17-23-31(36)40(44,45)46/h10-15,17-23,32-33H,2-9,16,24-27H2,1H3,(H,47,50)(H,48,51)/t32-,33?/m0/s1.
What are the key properties of [(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
[(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 748.81 g/mol, XLogP of 8.83, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 58899018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).