N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide

C31H39N3O3S — CID 54062971

About N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide

N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide (PubChem CID 54062971) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide
• PubChem CID: 54062971
• Molecular Formula: C31H39N3O3S
• Molecular Weight: 533.74 g/mol
• Exact Mass: 533.27
• IUPAC Name: N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)C=CCC(C)(C)C
• InChI: InChI=1S/C31H39N3O3S/c1-31(2,3)18-12-17-28(35)33(5)26(20-23-21-38-27-16-11-10-15-24(23)27)30(37)34(6)25(29(36)32-4)19-22-13-8-7-9-14-22/h7-17,21,25-26H,18-20H2,1-6H3,(H,32,36)/t25-,26-/m1/s1
• InChIKey: MBAKHKQTEAYZEU-CLJLJLNGSA-N
• XLogP: 5.08
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.74
LogP ≤ 5	5.08
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 N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide?

The IUPAC name of N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide (CID 54062971) is N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide.

What is the SMILES notation for N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide?

The canonical SMILES for N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide is CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)C=CCC(C)(C)C.

What is the InChIKey of N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide?

The InChIKey is MBAKHKQTEAYZEU-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-31(2,3)18-12-17-28(35)33(5)26(20-23-21-38-27-16-11-10-15-24(23)27)30(37)34(6)25(29(36)32-4)19-22-13-8-7-9-14-22/h7-17,21,25-26H,18-20H2,1-6H3,(H,32,36)/t25-,26-/m1/s1.

What are the key properties of N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide?

N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide has a molecular weight of 533.74 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide is sourced from PubChem (CID 54062971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).