2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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

C33H37ClN2O6 — CID 110072808

About 2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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 110072808) has the molecular formula C33H37ClN2O6 and a molecular weight of 593.12 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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: 110072808
• Molecular Formula: C33H37ClN2O6
• Molecular Weight: 593.12 g/mol
• Exact Mass: 592.23
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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: O=C(O)CN(Cc1ccccc1Cl)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2
• InChI: InChI=1S/C33H37ClN2O6/c34-30-7-2-1-6-27(30)22-36(23-32(37)38)33(39)26-8-9-31-28(20-26)19-24-4-3-5-25(18-24)21-35(12-15-41-16-17-42-31)29-10-13-40-14-11-29/h1-9,18,20,29H,10-17,19,21-23H2,(H,37,38)
• InChIKey: JUZZDSIFORBUSH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.12
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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 110072808) is 2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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 O=C(O)CN(Cc1ccccc1Cl)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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 JUZZDSIFORBUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O6/c34-30-7-2-1-6-27(30)22-36(23-32(37)38)33(39)26-8-9-31-28(20-26)19-24-4-3-5-25(18-24)21-35(12-15-41-16-17-42-31)29-10-13-40-14-11-29/h1-9,18,20,29H,10-17,19,21-23H2,(H,37,38).

What are the key properties of 2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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 593.12 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-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 110072808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).