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

C36H46F6N2O5 — CID 58899020

IUPAC[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(C)C
InChIInChI=1S/C36H46F6N2O5/c1-4-5-6-7-8-9-10-11-15-21-30(46)44-32(24(2)3)33(47)43-28(22-25-17-13-12-14-18-25)29(45)23-49-34(48)31-26(35(37,38)39)19-16-20-27(31)36(40,41)42/h12-14,16-20,24,28,32H,4-11,15,21-23H2,1-3H3,(H,43,47)(H,44,46)/t28-,32-/m0/s1
InChIKeyXSWVYFGDLUWKBI-IUDBTDONSA-N
MW700.76 g/mol
LogP8.24
Rot. Bonds20

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

[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate (PubChem CID 58899020) has the molecular formula C36H46F6N2O5 and a molecular weight of 700.76 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
PubChem CID58899020
Molecular FormulaC36H46F6N2O5
Molecular Weight700.76 g/mol
Exact Mass700.33
IUPAC Name[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(C)C
InChIInChI=1S/C36H46F6N2O5/c1-4-5-6-7-8-9-10-11-15-21-30(46)44-32(24(2)3)33(47)43-28(22-25-17-13-12-14-18-25)29(45)23-49-34(48)31-26(35(37,38)39)19-16-20-27(31)36(40,41)42/h12-14,16-20,24,28,32H,4-11,15,21-23H2,1-3H3,(H,43,47)(H,44,46)/t28-,32-/m0/s1
InChIKeyXSWVYFGDLUWKBI-IUDBTDONSA-N
XLogP8.24
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.76
LogP ≤ 58.24
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-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate (CID 58899020) is [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate is CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(C)C.
What is the InChIKey of [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is XSWVYFGDLUWKBI-IUDBTDONSA-N. The full InChI is InChI=1S/C36H46F6N2O5/c1-4-5-6-7-8-9-10-11-15-21-30(46)44-32(24(2)3)33(47)43-28(22-25-17-13-12-14-18-25)29(45)23-49-34(48)31-26(35(37,38)39)19-16-20-27(31)36(40,41)42/h12-14,16-20,24,28,32H,4-11,15,21-23H2,1-3H3,(H,43,47)(H,44,46)/t28-,32-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 700.76 g/mol, XLogP of 8.24, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 58899020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).