[4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate

C46H40N2O7 — CID 102015733

IUPAC[4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate
SMILESCC[C@H](C)[C@H](NC(c1ccc(OC(=O)c2ccccc2)cc1)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C46H40N2O7/c1-3-31(2)41(42(47)49)48-46(35-19-25-38(26-20-35)53-43(50)32-13-7-4-8-14-32,36-21-27-39(28-22-36)54-44(51)33-15-9-5-10-16-33)37-23-29-40(30-24-37)55-45(52)34-17-11-6-12-18-34/h4-31,41,48H,3H2,1-2H3,(H2,47,49)/t31-,41-/m0/s1
InChIKeyGMEJGLHKRYQVRV-BMWXWXOGSA-N
MW732.83 g/mol
LogP8.13
Rot. Bonds14

About [4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate

[4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate (PubChem CID 102015733) has the molecular formula C46H40N2O7 and a molecular weight of 732.83 g/mol. Its IUPAC name is [4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate
PubChem CID102015733
Molecular FormulaC46H40N2O7
Molecular Weight732.83 g/mol
Exact Mass732.28
IUPAC Name[4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate
SMILESCC[C@H](C)[C@H](NC(c1ccc(OC(=O)c2ccccc2)cc1)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C46H40N2O7/c1-3-31(2)41(42(47)49)48-46(35-19-25-38(26-20-35)53-43(50)32-13-7-4-8-14-32,36-21-27-39(28-22-36)54-44(51)33-15-9-5-10-16-33)37-23-29-40(30-24-37)55-45(52)34-17-11-6-12-18-34/h4-31,41,48H,3H2,1-2H3,(H2,47,49)/t31-,41-/m0/s1
InChIKeyGMEJGLHKRYQVRV-BMWXWXOGSA-N
XLogP8.13
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
CID 22081614
(2S,3S)-2-(benzoyloxymethylamino)-3-methylpentanoic acid
CID 124518155
[4-(diethylamino)phenyl] benzoate
CID 67071301
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
[4-(diethylcarbamoyl)phenyl] benzoate
CID 139836095
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate?
The IUPAC name of [4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate (CID 102015733) is [4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate.
What is the SMILES notation for [4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate?
The canonical SMILES for [4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate is CC[C@H](C)[C@H](NC(c1ccc(OC(=O)c2ccccc2)cc1)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1)C(N)=O.
What is the InChIKey of [4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate?
The InChIKey is GMEJGLHKRYQVRV-BMWXWXOGSA-N. The full InChI is InChI=1S/C46H40N2O7/c1-3-31(2)41(42(47)49)48-46(35-19-25-38(26-20-35)53-43(50)32-13-7-4-8-14-32,36-21-27-39(28-22-36)54-44(51)33-15-9-5-10-16-33)37-23-29-40(30-24-37)55-45(52)34-17-11-6-12-18-34/h4-31,41,48H,3H2,1-2H3,(H2,47,49)/t31-,41-/m0/s1.
What are the key properties of [4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate?
[4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate has a molecular weight of 732.83 g/mol, XLogP of 8.13, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate is sourced from PubChem (CID 102015733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).