4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide

C21H21N3O2S — CID 9051191

IUPAC4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide
SMILESC[C@H](N[C@H](c1ccccc1)c1cccs1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H21N3O2S/c1-14(21(26)24-17-11-9-16(10-12-17)20(22)25)23-19(18-8-5-13-27-18)15-6-3-2-4-7-15/h2-14,19,23H,1H3,(H2,22,25)(H,24,26)/t14-,19+/m0/s1
InChIKeySQCRCBHBLFDBOA-IFXJQAMLSA-N
MW379.49 g/mol
LogP3.55
Rot. Bonds7

About 4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide

4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide (PubChem CID 9051191) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide
PubChem CID9051191
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide
SMILESC[C@H](N[C@H](c1ccccc1)c1cccs1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H21N3O2S/c1-14(21(26)24-17-11-9-16(10-12-17)20(22)25)23-19(18-8-5-13-27-18)15-6-3-2-4-7-15/h2-14,19,23H,1H3,(H2,22,25)(H,24,26)/t14-,19+/m0/s1
InChIKeySQCRCBHBLFDBOA-IFXJQAMLSA-N
XLogP3.55
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2R)-2-(benzhydrylamino)propanoyl]amino]benzamide
CID 7971112
4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide
CID 9136265
(2R)-N-(4-chlorophenyl)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9051206
(2R)-N-(4-acetamidophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051953
(2S)-N-(4-acetamidophenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051950
(2S)-N-(4-morpholin-4-ylphenyl)-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9030001
2-[[phenyl(thiophen-2-yl)methyl]amino]propanoic acid
CID 66172307
(2S)-N-(4-acetylphenyl)-2-(benzhydrylamino)propanamide
CID 7516109
(2R)-N-(2-phenylphenyl)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9051044
(2S)-N-(3-methylphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052277
(2R)-N-(3-acetylphenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051976
(2R)-N-(4-fluorophenyl)-2-phenyl-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 9051153

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide (CID 9051191) is 4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide is C[C@H](N[C@H](c1ccccc1)c1cccs1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide?
The InChIKey is SQCRCBHBLFDBOA-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14(21(26)24-17-11-9-16(10-12-17)20(22)25)23-19(18-8-5-13-27-18)15-6-3-2-4-7-15/h2-14,19,23H,1H3,(H2,22,25)(H,24,26)/t14-,19+/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide?
4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide has a molecular weight of 379.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide is sourced from PubChem (CID 9051191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).