4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide

C28H32N2O4S — CID 28570664

IUPAC4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC
InChIInChI=1S/C28H32N2O4S/c1-18(35-23-14-15-24(33-5)25(17-23)34-6)26(31)29-21-8-7-9-22(16-21)30-27(32)19-10-12-20(13-11-19)28(2,3)4/h7-18H,1-6H3,(H,29,31)(H,30,32)/t18-/m0/s1
InChIKeyRPIUAMLYBWBRFY-SFHVURJKSA-N
MW492.64 g/mol
LogP6.37
Rot. Bonds8

About 4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide

4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide (PubChem CID 28570664) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide
PubChem CID28570664
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC
InChIInChI=1S/C28H32N2O4S/c1-18(35-23-14-15-24(33-5)25(17-23)34-6)26(31)29-21-8-7-9-22(16-21)30-27(32)19-10-12-20(13-11-19)28(2,3)4/h7-18H,1-6H3,(H,29,31)(H,30,32)/t18-/m0/s1
InChIKeyRPIUAMLYBWBRFY-SFHVURJKSA-N
XLogP6.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[3-[2-(4-chlorophenyl)sulfanylpropanoylamino]phenyl]benzamide
CID 46778372
(2R)-N-(3-acetylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 30400035
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
N-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902675
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902697
ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate
CID 46769416
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
N-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902664
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18912708

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide (CID 28570664) is 4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide is COc1ccc(S[C@@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1OC.
What is the InChIKey of 4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide?
The InChIKey is RPIUAMLYBWBRFY-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-18(35-23-14-15-24(33-5)25(17-23)34-6)26(31)29-21-8-7-9-22(16-21)30-27(32)19-10-12-20(13-11-19)28(2,3)4/h7-18H,1-6H3,(H,29,31)(H,30,32)/t18-/m0/s1.
What are the key properties of 4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide?
4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide has a molecular weight of 492.64 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide is sourced from PubChem (CID 28570664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).