2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid

C33H39ClN2O5 — CID 110072726

About 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid

2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid (PubChem CID 110072726) has the molecular formula C33H39ClN2O5 and a molecular weight of 579.14 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid
• PubChem CID: 110072726
• Molecular Formula: C33H39ClN2O5
• Molecular Weight: 579.14 g/mol
• Exact Mass: 578.25
• IUPAC Name: 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid
• SMILES: CC(C)CCN1CCOCCOc2ccc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)cc2Cc2cccc(c2)C1
• InChI: InChI=1S/C33H39ClN2O5/c1-24(2)11-12-35-13-14-40-15-16-41-31-10-9-28(20-29(31)18-25-5-3-6-26(17-25)21-35)33(39)36(23-32(37)38)22-27-7-4-8-30(34)19-27/h3-10,17,19-20,24H,11-16,18,21-23H2,1-2H3,(H,37,38)
• InChIKey: AGWXDVLVKIEVKT-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.14
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid (CID 110072726) is 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid is CC(C)CCN1CCOCCOc2ccc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)cc2Cc2cccc(c2)C1.

What is the InChIKey of 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid?

The InChIKey is AGWXDVLVKIEVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN2O5/c1-24(2)11-12-35-13-14-40-15-16-41-31-10-9-28(20-29(31)18-25-5-3-6-26(17-25)21-35)33(39)36(23-32(37)38)22-27-7-4-8-30(34)19-27/h3-10,17,19-20,24H,11-16,18,21-23H2,1-2H3,(H,37,38).

What are the key properties of 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid?

2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid has a molecular weight of 579.14 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 110072726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).