5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide

C36H48N4O4 — CID 54409388

About 5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide

5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide (PubChem CID 54409388) has the molecular formula C36H48N4O4 and a molecular weight of 600.80 g/mol. Its IUPAC name is 5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide.

Molecular Properties

• Compound Name: 5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide
• PubChem CID: 54409388
• Molecular Formula: C36H48N4O4
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.37
• IUPAC Name: 5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide
• SMILES: CCC(N)(CC)CC=CC(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NC[C@@H](C)O
• InChI: InChI=1S/C36H48N4O4/c1-6-36(37,7-2)21-13-18-33(42)39(4)32(24-28-19-20-29-16-11-12-17-30(29)22-28)35(44)40(5)31(34(43)38-25-26(3)41)23-27-14-9-8-10-15-27/h8-20,22,26,31-32,41H,6-7,21,23-25,37H2,1-5H3,(H,38,43)/t26-,31-,32-/m1/s1
• InChIKey: VTALBJSRCKGSAE-RJHDZTQMSA-N
• XLogP: 4.24
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	4.24
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-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide?

The IUPAC name of 5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide (CID 54409388) is 5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide.

What is the SMILES notation for 5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide?

The canonical SMILES for 5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide is CCC(N)(CC)CC=CC(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NC[C@@H](C)O.

What is the InChIKey of 5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide?

The InChIKey is VTALBJSRCKGSAE-RJHDZTQMSA-N. The full InChI is InChI=1S/C36H48N4O4/c1-6-36(37,7-2)21-13-18-33(42)39(4)32(24-28-19-20-29-16-11-12-17-30(29)22-28)35(44)40(5)31(34(43)38-25-26(3)41)23-27-14-9-8-10-15-27/h8-20,22,26,31-32,41H,6-7,21,23-25,37H2,1-5H3,(H,38,43)/t26-,31-,32-/m1/s1.

What are the key properties of 5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide?

5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide has a molecular weight of 600.80 g/mol, XLogP of 4.24, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[[(2R)-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide is sourced from PubChem (CID 54409388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).