[(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate

C37H54F6N2O7 — CID 58899005

IUPAC[(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C37H54F6N2O7/c1-7-8-9-10-11-12-13-14-15-19-30(47)44-27(20-21-31(48)52-35(4,5)6)33(49)45-28(22-24(2)3)29(46)23-51-34(50)32-25(36(38,39)40)17-16-18-26(32)37(41,42)43/h16-18,24,27-28H,7-15,19-23H2,1-6H3,(H,44,47)(H,45,49)/t27-,28-/m0/s1
InChIKeyOMPWQODHXCMMGP-NSOVKSMOSA-N
MW752.83 g/mol
LogP8.51
Rot. Bonds22

About [(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate

[(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate (PubChem CID 58899005) has the molecular formula C37H54F6N2O7 and a molecular weight of 752.83 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate
PubChem CID58899005
Molecular FormulaC37H54F6N2O7
Molecular Weight752.83 g/mol
Exact Mass752.38
IUPAC Name[(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C37H54F6N2O7/c1-7-8-9-10-11-12-13-14-15-19-30(47)44-27(20-21-31(48)52-35(4,5)6)33(49)45-28(22-24(2)3)29(46)23-51-34(50)32-25(36(38,39)40)17-16-18-26(32)37(41,42)43/h16-18,24,27-28H,7-15,19-23H2,1-6H3,(H,44,47)(H,45,49)/t27-,28-/m0/s1
InChIKeyOMPWQODHXCMMGP-NSOVKSMOSA-N
XLogP8.51
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate with MolForge

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Related Compounds

(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid
CID 58899024
(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid
CID 58899010
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
[3-[[2-[[10-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate
CID 86613078
tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736233
[11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium
CID 122232838
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
CID 139812041
tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 166081975
1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate
CID 169008532
1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 177324908
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate (CID 58899005) is [(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)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)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is OMPWQODHXCMMGP-NSOVKSMOSA-N. The full InChI is InChI=1S/C37H54F6N2O7/c1-7-8-9-10-11-12-13-14-15-19-30(47)44-27(20-21-31(48)52-35(4,5)6)33(49)45-28(22-24(2)3)29(46)23-51-34(50)32-25(36(38,39)40)17-16-18-26(32)37(41,42)43/h16-18,24,27-28H,7-15,19-23H2,1-6H3,(H,44,47)(H,45,49)/t27-,28-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate?
[(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 752.83 g/mol, XLogP of 8.51, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 58899005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).