[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate

C37H44N4O6 — CID 57162356

About [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate

[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate (PubChem CID 57162356) has the molecular formula C37H44N4O6 and a molecular weight of 640.78 g/mol. Its IUPAC name is [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate.

Molecular Properties

• Compound Name: [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate
• PubChem CID: 57162356
• Molecular Formula: C37H44N4O6
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.33
• IUPAC Name: [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate
• SMILES: CN(C(=O)C(Cc1ccc2ccccc2c1)NC(=O)OC(=O)C=CCC1(N)CCC1)C(Cc1ccccc1)C(=O)N1CCC(O)CC1
• InChI: InChI=1S/C37H44N4O6/c1-40(32(25-26-9-3-2-4-10-26)35(45)41-21-16-30(42)17-22-41)34(44)31(24-27-14-15-28-11-5-6-12-29(28)23-27)39-36(46)47-33(43)13-7-18-37(38)19-8-20-37/h2-7,9-15,23,30-32,42H,8,16-22,24-25,38H2,1H3,(H,39,46)
• InChIKey: PMBLMCGREKTKAW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 142.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate?

The IUPAC name of [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate (CID 57162356) is [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate.

What is the SMILES notation for [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate?

The canonical SMILES for [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate is CN(C(=O)C(Cc1ccc2ccccc2c1)NC(=O)OC(=O)C=CCC1(N)CCC1)C(Cc1ccccc1)C(=O)N1CCC(O)CC1.

What is the InChIKey of [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate?

The InChIKey is PMBLMCGREKTKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O6/c1-40(32(25-26-9-3-2-4-10-26)35(45)41-21-16-30(42)17-22-41)34(44)31(24-27-14-15-28-11-5-6-12-29(28)23-27)39-36(46)47-33(43)13-7-18-37(38)19-8-20-37/h2-7,9-15,23,30-32,42H,8,16-22,24-25,38H2,1H3,(H,39,46).

What are the key properties of [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate?

[1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate has a molecular weight of 640.78 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl 4-(1-aminocyclobutyl)but-2-enoate is sourced from PubChem (CID 57162356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).