(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid

C36H44F6N2O7 — CID 58899042

IUPAC(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C36H44F6N2O7/c1-2-3-4-5-6-7-8-9-13-19-30(46)43-28(22-24-15-11-10-12-16-24)33(49)44-27(20-21-31(47)48)29(45)23-51-34(50)32-25(35(37,38)39)17-14-18-26(32)36(40,41)42/h10-12,14-18,27-28H,2-9,13,19-23H2,1H3,(H,43,46)(H,44,49)(H,47,48)/t27-,28-/m0/s1
InChIKeyKMIWJGVTNPHEDL-NSOVKSMOSA-N
MW730.74 g/mol
LogP7.45
Rot. Bonds22

About (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid

(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid (PubChem CID 58899042) has the molecular formula C36H44F6N2O7 and a molecular weight of 730.74 g/mol. Its IUPAC name is (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid
PubChem CID58899042
Molecular FormulaC36H44F6N2O7
Molecular Weight730.74 g/mol
Exact Mass730.31
IUPAC Name(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C36H44F6N2O7/c1-2-3-4-5-6-7-8-9-13-19-30(46)43-28(22-24-15-11-10-12-16-24)33(49)44-27(20-21-31(47)48)29(45)23-51-34(50)32-25(35(37,38)39)17-14-18-26(32)36(40,41)42/h10-12,14-18,27-28H,2-9,13,19-23H2,1H3,(H,43,46)(H,44,49)(H,47,48)/t27-,28-/m0/s1
InChIKeyKMIWJGVTNPHEDL-NSOVKSMOSA-N
XLogP7.45
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.74
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid (CID 58899042) is (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid is CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid?
The InChIKey is KMIWJGVTNPHEDL-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H44F6N2O7/c1-2-3-4-5-6-7-8-9-13-19-30(46)43-28(22-24-15-11-10-12-16-24)33(49)44-27(20-21-31(47)48)29(45)23-51-34(50)32-25(35(37,38)39)17-14-18-26(32)36(40,41)42/h10-12,14-18,27-28H,2-9,13,19-23H2,1H3,(H,43,46)(H,44,49)(H,47,48)/t27-,28-/m0/s1.
What are the key properties of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid?
(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid has a molecular weight of 730.74 g/mol, XLogP of 7.45, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 58899042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).