[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate

C37H48F6N2O5 — CID 58899034

IUPAC[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C37H48F6N2O5/c1-4-5-6-7-8-9-10-11-15-21-32(47)44-30(23-26-17-13-12-14-18-26)34(48)45-29(22-25(2)3)31(46)24-50-35(49)33-27(36(38,39)40)19-16-20-28(33)37(41,42)43/h12-14,16-20,25,29-30H,4-11,15,21-24H2,1-3H3,(H,44,47)(H,45,48)/t29-,30-/m0/s1
InChIKeyNPFFUHUZOCCCAE-KYJUHHDHSA-N
MW714.79 g/mol
LogP8.63
Rot. Bonds21

About [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate

[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate (PubChem CID 58899034) has the molecular formula C37H48F6N2O5 and a molecular weight of 714.79 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate
PubChem CID58899034
Molecular FormulaC37H48F6N2O5
Molecular Weight714.79 g/mol
Exact Mass714.35
IUPAC Name[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C37H48F6N2O5/c1-4-5-6-7-8-9-10-11-15-21-32(47)44-30(23-26-17-13-12-14-18-26)34(48)45-29(22-25(2)3)31(46)24-50-35(49)33-27(36(38,39)40)19-16-20-28(33)37(41,42)43/h12-14,16-20,25,29-30H,4-11,15,21-24H2,1-3H3,(H,44,47)(H,45,48)/t29-,30-/m0/s1
InChIKeyNPFFUHUZOCCCAE-KYJUHHDHSA-N
XLogP8.63
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.79
LogP ≤ 58.63
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-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate (CID 58899034) is [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate is CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is NPFFUHUZOCCCAE-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H48F6N2O5/c1-4-5-6-7-8-9-10-11-15-21-32(47)44-30(23-26-17-13-12-14-18-26)34(48)45-29(22-25(2)3)31(46)24-50-35(49)33-27(36(38,39)40)19-16-20-28(33)37(41,42)43/h12-14,16-20,25,29-30H,4-11,15,21-24H2,1-3H3,(H,44,47)(H,45,48)/t29-,30-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate?
[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 714.79 g/mol, XLogP of 8.63, 21 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-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 58899034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).