(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide

C39H53N5O3S — CID 59057221

About (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide

(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide (PubChem CID 59057221) has the molecular formula C39H53N5O3S and a molecular weight of 671.95 g/mol. Its IUPAC name is (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide.

Molecular Properties

• Compound Name: (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
• PubChem CID: 59057221
• Molecular Formula: C39H53N5O3S
• Molecular Weight: 671.95 g/mol
• Exact Mass: 671.39
• IUPAC Name: (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide
• SMILES: CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C39H53N5O3S/c1-39(2,40-3)23-10-17-36(45)43(5)35(27-29-18-20-31(21-19-29)30-13-8-7-9-14-30)38(47)44(6)34(28-33-16-12-26-48-33)37(46)41-24-22-32-15-11-25-42(32)4/h7-10,12-14,16-21,26,32,34-35,40H,11,15,22-25,27-28H2,1-6H3,(H,41,46)/b17-10+/t32?,34-,35-/m1/s1
• InChIKey: FGPASPIDZWMHIX-HLQUADDWSA-N
• XLogP: 5.40
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.95
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?

The IUPAC name of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide (CID 59057221) is (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide.

What is the SMILES notation for (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?

The canonical SMILES for (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide is CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)NCCC1CCCN1C.

What is the InChIKey of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?

The InChIKey is FGPASPIDZWMHIX-HLQUADDWSA-N. The full InChI is InChI=1S/C39H53N5O3S/c1-39(2,40-3)23-10-17-36(45)43(5)35(27-29-18-20-31(21-19-29)30-13-8-7-9-14-30)38(47)44(6)34(28-33-16-12-26-48-33)37(46)41-24-22-32-15-11-25-42(32)4/h7-10,12-14,16-21,26,32,34-35,40H,11,15,22-25,27-28H2,1-6H3,(H,41,46)/b17-10+/t32?,34-,35-/m1/s1.

What are the key properties of (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide?

(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide has a molecular weight of 671.95 g/mol, XLogP of 5.40, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]hex-2-enamide is sourced from PubChem (CID 59057221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).