2-[cyclohexylmethyl-(15-propan-2-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

C31H42N2O5 — CID 110072771

About 2-[cyclohexylmethyl-(15-propan-2-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-[cyclohexylmethyl-(15-propan-2-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 110072771) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[cyclohexylmethyl-(15-propan-2-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-[cyclohexylmethyl-(15-propan-2-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: 110072771
• Molecular Formula: C31H42N2O5
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.31
• IUPAC Name: 2-[cyclohexylmethyl-(15-propan-2-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: CC(C)N1CCOCCOc2ccc(C(=O)N(CC(=O)O)CC3CCCCC3)cc2Cc2cccc(c2)C1
• InChI: InChI=1S/C31H42N2O5/c1-23(2)32-13-14-37-15-16-38-29-12-11-27(19-28(29)18-25-9-6-10-26(17-25)21-32)31(36)33(22-30(34)35)20-24-7-4-3-5-8-24/h6,9-12,17,19,23-24H,3-5,7-8,13-16,18,20-22H2,1-2H3,(H,34,35)
• InChIKey: AYYADPDZTMNAPC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylmethyl-(15-propan-2-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-[cyclohexylmethyl-(15-propan-2-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 110072771) is 2-[cyclohexylmethyl-(15-propan-2-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-[cyclohexylmethyl-(15-propan-2-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-[cyclohexylmethyl-(15-propan-2-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 CC(C)N1CCOCCOc2ccc(C(=O)N(CC(=O)O)CC3CCCCC3)cc2Cc2cccc(c2)C1.

What is the InChIKey of 2-[cyclohexylmethyl-(15-propan-2-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 AYYADPDZTMNAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-23(2)32-13-14-37-15-16-38-29-12-11-27(19-28(29)18-25-9-6-10-26(17-25)21-32)31(36)33(22-30(34)35)20-24-7-4-3-5-8-24/h6,9-12,17,19,23-24H,3-5,7-8,13-16,18,20-22H2,1-2H3,(H,34,35).

What are the key properties of 2-[cyclohexylmethyl-(15-propan-2-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-[cyclohexylmethyl-(15-propan-2-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 522.69 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexylmethyl-(15-propan-2-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 110072771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).