5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide

C30H37N3O2S — CID 67614720

About 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide

5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide (PubChem CID 67614720) has the molecular formula C30H37N3O2S and a molecular weight of 503.71 g/mol. Its IUPAC name is 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide.

Molecular Properties

• Compound Name: 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide
• PubChem CID: 67614720
• Molecular Formula: C30H37N3O2S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.26
• IUPAC Name: 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide
• SMILES: CN(CCc1cccs1)C(=O)[C@@H](Cc1ccccc1-c1ccccc1)N(C)C(=O)C=CCC(C)(C)N
• InChI: InChI=1S/C30H37N3O2S/c1-30(2,31)19-10-17-28(34)33(4)27(29(35)32(3)20-18-25-15-11-21-36-25)22-24-14-8-9-16-26(24)23-12-6-5-7-13-23/h5-17,21,27H,18-20,22,31H2,1-4H3/t27-/m1/s1
• InChIKey: UPSSBFMCSICAOK-HHHXNRCGSA-N
• XLogP: 5.17
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide?

The IUPAC name of 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide (CID 67614720) is 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide.

What is the SMILES notation for 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide?

The canonical SMILES for 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide is CN(CCc1cccs1)C(=O)[C@@H](Cc1ccccc1-c1ccccc1)N(C)C(=O)C=CCC(C)(C)N.

What is the InChIKey of 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide?

The InChIKey is UPSSBFMCSICAOK-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H37N3O2S/c1-30(2,31)19-10-17-28(34)33(4)27(29(35)32(3)20-18-25-15-11-21-36-25)22-24-14-8-9-16-26(24)23-12-6-5-7-13-23/h5-17,21,27H,18-20,22,31H2,1-4H3/t27-/m1/s1.

What are the key properties of 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide?

5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide has a molecular weight of 503.71 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N,5-dimethyl-N-[(2R)-1-[methyl(2-thiophen-2-ylethyl)amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]hex-2-enamide is sourced from PubChem (CID 67614720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).