(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide

C36H48N4O4S — CID 59057188

About (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide

(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide (PubChem CID 59057188) has the molecular formula C36H48N4O4S and a molecular weight of 632.87 g/mol. Its IUPAC name is (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide
• PubChem CID: 59057188
• Molecular Formula: C36H48N4O4S
• Molecular Weight: 632.87 g/mol
• Exact Mass: 632.34
• IUPAC Name: (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide
• SMILES: CCC(N)(CC)C/C=C/C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)NC[C@@H](C)O
• InChI: InChI=1S/C36H48N4O4S/c1-6-36(37,7-2)21-11-16-33(42)39(4)32(23-27-17-19-29(20-18-27)28-13-9-8-10-14-28)35(44)40(5)31(24-30-15-12-22-45-30)34(43)38-25-26(3)41/h8-20,22,26,31-32,41H,6-7,21,23-25,37H2,1-5H3,(H,38,43)/b16-11+/t26-,31-,32-/m1/s1
• InChIKey: OLMQLGNORKODJK-ZOQBQZOTSA-N
• XLogP: 4.82
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.87
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
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)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide?

The IUPAC name of (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide (CID 59057188) is (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide.

What is the SMILES notation for (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide?

The canonical SMILES for (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide is CCC(N)(CC)C/C=C/C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)NC[C@@H](C)O.

What is the InChIKey of (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide?

The InChIKey is OLMQLGNORKODJK-ZOQBQZOTSA-N. The full InChI is InChI=1S/C36H48N4O4S/c1-6-36(37,7-2)21-11-16-33(42)39(4)32(23-27-17-19-29(20-18-27)28-13-9-8-10-14-28)35(44)40(5)31(24-30-15-12-22-45-30)34(43)38-25-26(3)41/h8-20,22,26,31-32,41H,6-7,21,23-25,37H2,1-5H3,(H,38,43)/b16-11+/t26-,31-,32-/m1/s1.

What are the key properties of (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide?

(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide has a molecular weight of 632.87 g/mol, XLogP of 4.82, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide is sourced from PubChem (CID 59057188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).