4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide

C24H33N3O2 — CID 9129619

IUPAC4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide
SMILESCC(C)[C@@H](N[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H33N3O2/c1-15(2)21(17-7-11-19(12-8-17)24(4,5)6)26-16(3)23(29)27-20-13-9-18(10-14-20)22(25)28/h7-16,21,26H,1-6H3,(H2,25,28)(H,27,29)/t16-,21+/m0/s1
InChIKeyMRKSZQCVGAWBQU-HRAATJIYSA-N
MW395.55 g/mol
LogP4.40
Rot. Bonds7

About 4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide

4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide (PubChem CID 9129619) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide
PubChem CID9129619
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide
SMILESCC(C)[C@@H](N[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H33N3O2/c1-15(2)21(17-7-11-19(12-8-17)24(4,5)6)26-16(3)23(29)27-20-13-9-18(10-14-20)22(25)28/h7-16,21,26H,1-6H3,(H2,25,28)(H,27,29)/t16-,21+/m0/s1
InChIKeyMRKSZQCVGAWBQU-HRAATJIYSA-N
XLogP4.40
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide
CID 9129644
(2R)-N-(4-acetamidophenyl)-2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]propanamide
CID 8923032
4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
4-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]benzamide
CID 18124565
4-[[(2S)-2-(4-tert-butylphenyl)sulfanylpropanoyl]amino]benzamide
CID 7847449
(2R)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-cyclopropylpropanamide
CID 9129614
(2R)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(methylcarbamoyl)propanamide
CID 9129594
4-[[(2R)-2-(benzhydrylamino)propanoyl]amino]benzamide
CID 7971112
methyl N-[(2R)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate
CID 9129796
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-(4-carbamoylanilino)-2-oxoethyl]azanium
CID 9129510
4-[2-(carbamoylamino)propanoylamino]benzamide
CID 24640882
(2R)-N-(4-acetamidophenyl)-2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]propanamide
CID 8992097

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide (CID 9129619) is 4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide is CC(C)[C@@H](N[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide?
The InChIKey is MRKSZQCVGAWBQU-HRAATJIYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-15(2)21(17-7-11-19(12-8-17)24(4,5)6)26-16(3)23(29)27-20-13-9-18(10-14-20)22(25)28/h7-16,21,26H,1-6H3,(H2,25,28)(H,27,29)/t16-,21+/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide?
4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide has a molecular weight of 395.55 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide is sourced from PubChem (CID 9129619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).