5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide

C40H52F2N4O4 — CID 54556841

About 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide

5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide (PubChem CID 54556841) has the molecular formula C40H52F2N4O4 and a molecular weight of 690.88 g/mol. Its IUPAC name is 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide.

Molecular Properties

• Compound Name: 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide
• PubChem CID: 54556841
• Molecular Formula: C40H52F2N4O4
• Molecular Weight: 690.88 g/mol
• Exact Mass: 690.40
• IUPAC Name: 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide
• SMILES: CCC(N)(CC)CC=CC(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCC(C)(C)CO
• InChI: InChI=1S/C40H52F2N4O4/c1-7-40(43,8-2)22-12-15-36(48)45(5)35(24-28-16-19-31(20-17-28)30-13-10-9-11-14-30)38(50)46(6)34(37(49)44-26-39(3,4)27-47)25-29-18-21-32(41)33(42)23-29/h9-21,23,34-35,47H,7-8,22,24-27,43H2,1-6H3,(H,44,49)/t34-,35-/m1/s1
• InChIKey: ZNTMWQNIVSGSDC-VSJLXWSYSA-N
• XLogP: 5.67
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.88
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
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 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide?

The IUPAC name of 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide (CID 54556841) is 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide.

What is the SMILES notation for 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide?

The canonical SMILES for 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide is CCC(N)(CC)CC=CC(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1ccc(F)c(F)c1)C(=O)NCC(C)(C)CO.

What is the InChIKey of 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide?

The InChIKey is ZNTMWQNIVSGSDC-VSJLXWSYSA-N. The full InChI is InChI=1S/C40H52F2N4O4/c1-7-40(43,8-2)22-12-15-36(48)45(5)35(24-28-16-19-31(20-17-28)30-13-10-9-11-14-30)38(50)46(6)34(37(49)44-26-39(3,4)27-47)25-29-18-21-32(41)33(42)23-29/h9-21,23,34-35,47H,7-8,22,24-27,43H2,1-6H3,(H,44,49)/t34-,35-/m1/s1.

What are the key properties of 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide?

5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide has a molecular weight of 690.88 g/mol, XLogP of 5.67, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-ethyl-N-methylhept-2-enamide is sourced from PubChem (CID 54556841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).