[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate

C76H81N3O9 — CID 157450684

About [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate

[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate (PubChem CID 157450684) has the molecular formula C76H81N3O9 and a molecular weight of 1180.50 g/mol. Its IUPAC name is [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate.

Molecular Properties

• Compound Name: [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate
• PubChem CID: 157450684
• Molecular Formula: C76H81N3O9
• Molecular Weight: 1180.50 g/mol
• Exact Mass: 1179.60
• IUPAC Name: [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate
• SMILES: CCCC(=O)OCc1ccc(C(CN)C(=O)Cc2ccc3ccccc3c2)cc1.CCCC(=O)Oc1ccc(C(CN)C(=O)Cc2ccc3ccccc3c2)cc1.NCC(C(=O)Cc1ccc2ccccc2c1)c1ccc(COC(=O)C2CCCC2)cc1
• InChI: InChI=1S/C27H29NO3.C25H27NO3.C24H25NO3/c28-17-25(26(29)16-20-11-12-21-5-1-4-8-24(21)15-20)22-13-9-19(10-14-22)18-31-27(30)23-6-2-3-7-23;1-2-5-25(28)29-17-18-8-12-21(13-9-18)23(16-26)24(27)15-19-10-11-20-6-3-4-7-22(20)14-19;1-2-5-24(27)28-21-12-10-19(11-13-21)22(16-25)23(26)15-17-8-9-18-6-3-4-7-20(18)14-17/h1,4-5,8-15,23,25H,2-3,6-7,16-18,28H2;3-4,6-14,23H,2,5,15-17,26H2,1H3;3-4,6-14,22H,2,5,15-16,25H2,1H3
• InChIKey: BSTMZCYNGSAQBB-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 208.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.50
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate?

The IUPAC name of [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate (CID 157450684) is [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate.

What is the SMILES notation for [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate?

The canonical SMILES for [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate is CCCC(=O)OCc1ccc(C(CN)C(=O)Cc2ccc3ccccc3c2)cc1.CCCC(=O)Oc1ccc(C(CN)C(=O)Cc2ccc3ccccc3c2)cc1.NCC(C(=O)Cc1ccc2ccccc2c1)c1ccc(COC(=O)C2CCCC2)cc1.

What is the InChIKey of [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate?

The InChIKey is BSTMZCYNGSAQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3.C25H27NO3.C24H25NO3/c28-17-25(26(29)16-20-11-12-21-5-1-4-8-24(21)15-20)22-13-9-19(10-14-22)18-31-27(30)23-6-2-3-7-23;1-2-5-25(28)29-17-18-8-12-21(13-9-18)23(16-26)24(27)15-19-10-11-20-6-3-4-7-22(20)14-19;1-2-5-24(27)28-21-12-10-19(11-13-21)22(16-25)23(26)15-17-8-9-18-6-3-4-7-20(18)14-17/h1,4-5,8-15,23,25H,2-3,6-7,16-18,28H2;3-4,6-14,23H,2,5,15-17,26H2,1H3;3-4,6-14,22H,2,5,15-16,25H2,1H3.

What are the key properties of [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate?

[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate has a molecular weight of 1180.50 g/mol, XLogP of 13.86, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate is sourced from PubChem (CID 157450684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).