(E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide

C40H49N3O4 — CID 143737259

About (E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 143737259) has the molecular formula C40H49N3O4 and a molecular weight of 635.85 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 143737259
• Molecular Formula: C40H49N3O4
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.37
• IUPAC Name: (E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CN(C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)N)C(Cc1ccccc1)C(=O)C1=CCCC(O)CC1
• InChI: InChI=1S/C40H49N3O4/c1-40(2,41)26-12-19-37(45)42(3)36(28-30-20-22-32(23-21-30)31-15-9-6-10-16-31)39(47)43(4)35(27-29-13-7-5-8-14-29)38(46)33-17-11-18-34(44)25-24-33/h5-10,12-17,19-23,34-36,44H,11,18,24-28,41H2,1-4H3/b19-12+/t34?,35?,36-/m1/s1
• InChIKey: JGGPDGJKPPVOIG-URBXLYNKSA-N
• XLogP: 5.91
• TPSA: 103.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.85
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

The IUPAC name of (E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide (CID 143737259) is (E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide.

What is the SMILES notation for (E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

The canonical SMILES for (E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide is CN(C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)N)C(Cc1ccccc1)C(=O)C1=CCCC(O)CC1.

What is the InChIKey of (E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is JGGPDGJKPPVOIG-URBXLYNKSA-N. The full InChI is InChI=1S/C40H49N3O4/c1-40(2,41)26-12-19-37(45)42(3)36(28-30-20-22-32(23-21-30)31-15-9-6-10-16-31)39(47)43(4)35(27-29-13-7-5-8-14-29)38(46)33-17-11-18-34(44)25-24-33/h5-10,12-17,19-23,34-36,44H,11,18,24-28,41H2,1-4H3/b19-12+/t34?,35?,36-/m1/s1.

What are the key properties of (E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

(E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 635.85 g/mol, XLogP of 5.91, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 143737259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).