3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide

C27H38N2O4 — CID 140974902

IUPAC3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide
SMILESCc1cc(C(=O)NC[C@H](C)NC(=O)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H38N2O4/c1-15-10-18(22(30)20(12-15)26(4,5)6)24(32)28-14-17(3)29-25(33)19-11-16(2)13-21(23(19)31)27(7,8)9/h10-13,17,30-31H,14H2,1-9H3,(H,28,32)(H,29,33)/t17-/m0/s1
InChIKeyZFXQLQIECWVSFI-KRWDZBQOSA-N
MW454.61 g/mol
LogP4.86
Rot. Bonds5

About 3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide

3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide (PubChem CID 140974902) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide
PubChem CID140974902
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide
SMILESCc1cc(C(=O)NC[C@H](C)NC(=O)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H38N2O4/c1-15-10-18(22(30)20(12-15)26(4,5)6)24(32)28-14-17(3)29-25(33)19-11-16(2)13-21(23(19)31)27(7,8)9/h10-13,17,30-31H,14H2,1-9H3,(H,28,32)(H,29,33)/t17-/m0/s1
InChIKeyZFXQLQIECWVSFI-KRWDZBQOSA-N
XLogP4.86
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
2-hydroxy-N-(2-hydroxypropyl)-3,5-dimethylbenzamide
CID 109400562
N-(1-aminopropan-2-yl)-3-tert-butyl-2-hydroxybenzamide
CID 22104724
3-tert-butyl-2-hydroxy-N,5-dimethyl-N-[2-(methylamino)ethyl]benzamide
CID 139769312
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2-(2-methylphenyl)-N-[2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 4051739
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
3-tert-butyl-5-chloro-4-hydroxy-N-(2-methylpropyl)benzamide
CID 134123782
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
CID 88528140
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)acetohydrazide
CID 87214855
2-hydroxy-N-[(2R)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]-3,5-dimethylbenzamide
CID 97067577

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide?
The IUPAC name of 3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide (CID 140974902) is 3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide?
The canonical SMILES for 3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide is Cc1cc(C(=O)NC[C@H](C)NC(=O)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide?
The InChIKey is ZFXQLQIECWVSFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-15-10-18(22(30)20(12-15)26(4,5)6)24(32)28-14-17(3)29-25(33)19-11-16(2)13-21(23(19)31)27(7,8)9/h10-13,17,30-31H,14H2,1-9H3,(H,28,32)(H,29,33)/t17-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide?
3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide has a molecular weight of 454.61 g/mol, XLogP of 4.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(2S)-2-[(3-tert-butyl-2-hydroxy-5-methylbenzoyl)amino]propyl]-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 140974902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).