[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate

C221H302F18N10O36 — CID 123306751

IUPAC[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate
SMILESCCCCCCCCCC(C)C(=O)NC(C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F)C(C)C.CCCCCCCCCC(C)C(=O)NC(CCC(N)=O)C(=O)C[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(CCCC(N)=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(CCCCN)C(=O)CC(CCC(=O)O)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(CCCCN)C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F
InChIInChI=1S/C41H50F3NO5.C38H51F3N2O6.C38H53F3N2O5.C37H50F3NO5.C34H51F3N2O7.C33H47F3N2O8/c1-4-5-6-7-8-9-12-18-30(3)39(48)45-35(26-32-22-15-11-16-23-32)36(46)27-33(25-31-20-13-10-14-21-31)37(47)28-50-40(49)38-29(2)19-17-24-34(38)41(42,43)44;1-4-5-6-7-8-9-11-16-27(3)36(47)43-31(21-15-22-34(42)46)32(44)24-29(23-28-18-12-10-13-19-28)33(45)25-49-37(48)35-26(2)17-14-20-30(35)38(39,40)41;1-4-5-6-7-8-9-11-17-28(3)36(46)43-32(22-14-15-23-42)33(44)25-30(24-29-19-12-10-13-20-29)34(45)26-48-37(47)35-27(2)18-16-21-31(35)38(39,40)41;1-6-7-8-9-10-11-13-17-27(5)35(44)41-34(25(2)3)31(42)23-29(22-28-19-14-12-15-20-28)32(43)24-46-36(45)33-26(4)18-16-21-30(33)37(38,39)40;1-4-5-6-7-8-9-10-14-24(3)32(44)39-27(17-11-12-20-38)28(40)21-25(18-19-30(42)43)29(41)22-46-33(45)31-23(2)15-13-16-26(31)34(35,36)37;1-4-5-6-7-8-9-10-12-22(3)31(44)38-25(16-17-28(37)41)26(39)19-23(15-18-29(42)43)27(40)20-46-32(45)30-21(2)13-11-14-24(30)33(34,35)36/h10-11,13-17,19-24,30,33,35H,4-9,12,18,25-28H2,1-3H3,(H,45,48);10,12-14,17-20,27,29,31H,4-9,11,15-16,21-25H2,1-3H3,(H2,42,46)(H,43,47);10,12-13,16,18-21,28,30,32H,4-9,11,14-15,17,22-26,42H2,1-3H3,(H,43,46);12,14-16,18-21,25,27,29,34H,6-11,13,17,22-24H2,1-5H3,(H,41,44);13,15-16,24-25,27H,4-12,14,17-22,38H2,1-3H3,(H,39,44)(H,42,43);11,13-14,22-23,25H,4-10,12,15-20H2,1-3H3,(H2,37,41)(H,38,44)(H,42,43)/t30?,33-,35?;27?,29-,31?;28?,30-,32?;27?,29-,34?;;22?,23-,25?/m1111.1/s1
InChIKeyPALHSMHDLWSXKM-MZKDUJBTSA-N
MW4016.84 g/mol
LogP45.24
Rot. Bonds134

About [(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate

[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate (PubChem CID 123306751) has the molecular formula C221H302F18N10O36 and a molecular weight of 4016.84 g/mol. Its IUPAC name is [(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate
PubChem CID123306751
Molecular FormulaC221H302F18N10O36
Molecular Weight4016.84 g/mol
Exact Mass4014.18
IUPAC Name[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate
SMILESCCCCCCCCCC(C)C(=O)NC(C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F)C(C)C.CCCCCCCCCC(C)C(=O)NC(CCC(N)=O)C(=O)C[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(CCCC(N)=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(CCCCN)C(=O)CC(CCC(=O)O)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(CCCCN)C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F
InChIInChI=1S/C41H50F3NO5.C38H51F3N2O6.C38H53F3N2O5.C37H50F3NO5.C34H51F3N2O7.C33H47F3N2O8/c1-4-5-6-7-8-9-12-18-30(3)39(48)45-35(26-32-22-15-11-16-23-32)36(46)27-33(25-31-20-13-10-14-21-31)37(47)28-50-40(49)38-29(2)19-17-24-34(38)41(42,43)44;1-4-5-6-7-8-9-11-16-27(3)36(47)43-31(21-15-22-34(42)46)32(44)24-29(23-28-18-12-10-13-19-28)33(45)25-49-37(48)35-26(2)17-14-20-30(35)38(39,40)41;1-4-5-6-7-8-9-11-17-28(3)36(46)43-32(22-14-15-23-42)33(44)25-30(24-29-19-12-10-13-20-29)34(45)26-48-37(47)35-27(2)18-16-21-31(35)38(39,40)41;1-6-7-8-9-10-11-13-17-27(5)35(44)41-34(25(2)3)31(42)23-29(22-28-19-14-12-15-20-28)32(43)24-46-36(45)33-26(4)18-16-21-30(33)37(38,39)40;1-4-5-6-7-8-9-10-14-24(3)32(44)39-27(17-11-12-20-38)28(40)21-25(18-19-30(42)43)29(41)22-46-33(45)31-23(2)15-13-16-26(31)34(35,36)37;1-4-5-6-7-8-9-10-12-22(3)31(44)38-25(16-17-28(37)41)26(39)19-23(15-18-29(42)43)27(40)20-46-32(45)30-21(2)13-11-14-24(30)33(34,35)36/h10-11,13-17,19-24,30,33,35H,4-9,12,18,25-28H2,1-3H3,(H,45,48);10,12-14,17-20,27,29,31H,4-9,11,15-16,21-25H2,1-3H3,(H2,42,46)(H,43,47);10,12-13,16,18-21,28,30,32H,4-9,11,14-15,17,22-26,42H2,1-3H3,(H,43,46);12,14-16,18-21,25,27,29,34H,6-11,13,17,22-24H2,1-5H3,(H,41,44);13,15-16,24-25,27H,4-12,14,17-22,38H2,1-3H3,(H,39,44)(H,42,43);11,13-14,22-23,25H,4-10,12,15-20H2,1-3H3,(H2,37,41)(H,38,44)(H,42,43)/t30?,33-,35?;27?,29-,31?;28?,30-,32?;27?,29-,34?;;22?,23-,25?/m1111.1/s1
InChIKeyPALHSMHDLWSXKM-MZKDUJBTSA-N
XLogP45.24
TPSA750.06 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds134
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004016.84
LogP ≤ 545.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate with MolForge

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Related Compounds

(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-5-oxohexanoic acid
CID 58898998
(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)heptanoyl]amino]-5-oxohexanoic acid
CID 58899007
[(3S)-3-[[2-(dodecanoylamino)-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
CID 58899018
[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
CID 58899020
[(3S)-3-[[(2S)-6-amino-2-(dodecanoylamino)-6-oxohexanoyl]amino]-2-oxo-4-phenylbutyl] 2,6-bis(trifluoromethyl)benzoate
CID 58899022
(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid
CID 58899024
(4S)-4-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid
CID 58899027
(4S)-4-[[(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoyl]amino]-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-oxohexanoic acid
CID 58899029
[(3S)-3-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate
CID 58899034
(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]-5-oxohexanoic acid
CID 58899042
(4S)-5-[[(3S)-1-[2,6-bis(trifluoromethyl)benzoyl]oxy-5-methyl-2-oxohexan-3-yl]amino]-4-(dodecanoylamino)-5-oxopentanoic acid
CID 58899044
(2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate
CID 86758859

Frequently Asked Questions

What is the IUPAC name of [(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate?
The IUPAC name of [(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate (CID 123306751) is [(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate?
The canonical SMILES for [(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate is CCCCCCCCCC(C)C(=O)NC(C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F)C(C)C.CCCCCCCCCC(C)C(=O)NC(CCC(N)=O)C(=O)C[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(CCCC(N)=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(CCCCN)C(=O)CC(CCC(=O)O)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(CCCCN)C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.CCCCCCCCCC(C)C(=O)NC(Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.
What is the InChIKey of [(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate?
The InChIKey is PALHSMHDLWSXKM-MZKDUJBTSA-N. The full InChI is InChI=1S/C41H50F3NO5.C38H51F3N2O6.C38H53F3N2O5.C37H50F3NO5.C34H51F3N2O7.C33H47F3N2O8/c1-4-5-6-7-8-9-12-18-30(3)39(48)45-35(26-32-22-15-11-16-23-32)36(46)27-33(25-31-20-13-10-14-21-31)37(47)28-50-40(49)38-29(2)19-17-24-34(38)41(42,43)44;1-4-5-6-7-8-9-11-16-27(3)36(47)43-31(21-15-22-34(42)46)32(44)24-29(23-28-18-12-10-13-19-28)33(45)25-49-37(48)35-26(2)17-14-20-30(35)38(39,40)41;1-4-5-6-7-8-9-11-17-28(3)36(46)43-32(22-14-15-23-42)33(44)25-30(24-29-19-12-10-13-20-29)34(45)26-48-37(47)35-27(2)18-16-21-31(35)38(39,40)41;1-6-7-8-9-10-11-13-17-27(5)35(44)41-34(25(2)3)31(42)23-29(22-28-19-14-12-15-20-28)32(43)24-46-36(45)33-26(4)18-16-21-30(33)37(38,39)40;1-4-5-6-7-8-9-10-14-24(3)32(44)39-27(17-11-12-20-38)28(40)21-25(18-19-30(42)43)29(41)22-46-33(45)31-23(2)15-13-16-26(31)34(35,36)37;1-4-5-6-7-8-9-10-12-22(3)31(44)38-25(16-17-28(37)41)26(39)19-23(15-18-29(42)43)27(40)20-46-32(45)30-21(2)13-11-14-24(30)33(34,35)36/h10-11,13-17,19-24,30,33,35H,4-9,12,18,25-28H2,1-3H3,(H,45,48);10,12-14,17-20,27,29,31H,4-9,11,15-16,21-25H2,1-3H3,(H2,42,46)(H,43,47);10,12-13,16,18-21,28,30,32H,4-9,11,14-15,17,22-26,42H2,1-3H3,(H,43,46);12,14-16,18-21,25,27,29,34H,6-11,13,17,22-24H2,1-5H3,(H,41,44);13,15-16,24-25,27H,4-12,14,17-22,38H2,1-3H3,(H,39,44)(H,42,43);11,13-14,22-23,25H,4-10,12,15-20H2,1-3H3,(H2,37,41)(H,38,44)(H,42,43)/t30?,33-,35?;27?,29-,31?;28?,30-,32?;27?,29-,34?;;22?,23-,25?/m1111.1/s1.
What are the key properties of [(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate?
[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate has a molecular weight of 4016.84 g/mol, XLogP of 45.24, 134 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-10-amino-3-benzyl-6-(2-methylundecanoylamino)-2,5,10-trioxodecyl] 2-methyl-6-(trifluoromethyl)benzoate;(4R)-10-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6,10-dioxodecanoic acid;(4R)-11-amino-4-[2-[2-methyl-6-(trifluoromethyl)benzoyl]oxyacetyl]-7-(2-methylundecanoylamino)-6-oxoundecanoic acid;[(3R)-3-benzyl-7-methyl-6-(2-methylundecanoylamino)-2,5-dioxooctyl] 2-methyl-6-(trifluoromethyl)benzoate;[(3R)-3-benzyl-6-(2-methylundecanoylamino)-2,5-dioxo-7-phenylheptyl] 2-methyl-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 123306751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).