[1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid

C28H32N4O5 — CID 18704643

About [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid

[1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 18704643) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 18704643
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: CC(=O)NN(C)C(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)O
• InChI: InChI=1S/C28H32N4O5/c1-19(33)29-32(4)27(35)25(17-20-10-6-5-7-11-20)30(2)26(34)24(31(3)28(36)37)18-21-14-15-22-12-8-9-13-23(22)16-21/h5-16,24-25H,17-18H2,1-4H3,(H,29,33)(H,36,37)
• InChIKey: HVWNYSSLYYURRA-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid (CID 18704643) is [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid is CC(=O)NN(C)C(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)O.

What is the InChIKey of [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is HVWNYSSLYYURRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-19(33)29-32(4)27(35)25(17-20-10-6-5-7-11-20)30(2)26(34)24(31(3)28(36)37)18-21-14-15-22-12-8-9-13-23(22)16-21/h5-16,24-25H,17-18H2,1-4H3,(H,29,33)(H,36,37).

What are the key properties of [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid?

[1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 504.59 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 18704643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).