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

C37H47F6N3O6 — CID 58899022

IUPAC[(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C37H47F6N3O6/c1-2-3-4-5-6-7-8-9-13-22-32(49)45-28(20-15-21-31(44)48)34(50)46-29(23-25-16-11-10-12-17-25)30(47)24-52-35(51)33-26(36(38,39)40)18-14-19-27(33)37(41,42)43/h10-12,14,16-19,28-29H,2-9,13,15,20-24H2,1H3,(H2,44,48)(H,45,49)(H,46,50)/t28-,29-/m0/s1
InChIKeyXYDSNHGCVKIPIY-VMPREFPWSA-N
MW743.79 g/mol
LogP7.24
Rot. Bonds23

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

[(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate (PubChem CID 58899022) has the molecular formula C37H47F6N3O6 and a molecular weight of 743.79 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
PubChem CID58899022
Molecular FormulaC37H47F6N3O6
Molecular Weight743.79 g/mol
Exact Mass743.34
IUPAC Name[(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C37H47F6N3O6/c1-2-3-4-5-6-7-8-9-13-22-32(49)45-28(20-15-21-31(44)48)34(50)46-29(23-25-16-11-10-12-17-25)30(47)24-52-35(51)33-26(36(38,39)40)18-14-19-27(33)37(41,42)43/h10-12,14,16-19,28-29H,2-9,13,15,20-24H2,1H3,(H2,44,48)(H,45,49)(H,46,50)/t28-,29-/m0/s1
InChIKeyXYDSNHGCVKIPIY-VMPREFPWSA-N
XLogP7.24
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.79
LogP ≤ 57.24
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 [(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate (CID 58899022) is [(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate is CCCCCCCCCCCC(=O)N[C@@H](CCCC(N)=O)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-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is XYDSNHGCVKIPIY-VMPREFPWSA-N. The full InChI is InChI=1S/C37H47F6N3O6/c1-2-3-4-5-6-7-8-9-13-22-32(49)45-28(20-15-21-31(44)48)34(50)46-29(23-25-16-11-10-12-17-25)30(47)24-52-35(51)33-26(36(38,39)40)18-14-19-27(33)37(41,42)43/h10-12,14,16-19,28-29H,2-9,13,15,20-24H2,1H3,(H2,44,48)(H,45,49)(H,46,50)/t28-,29-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate?
[(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 743.79 g/mol, XLogP of 7.24, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 58899022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).