2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid

C32H40N6O6 — CID 67474326

About 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid

2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid (PubChem CID 67474326) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid
• PubChem CID: 67474326
• Molecular Formula: C32H40N6O6
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.30
• IUPAC Name: 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid
• SMILES: CCOc1nc2nc(n1)Nc1ccc(C(=O)NC(C(=O)O)C3CCCC3)c(c1)OCCCCCCOc1ccc(cc1)CN2
• InChI: InChI=1S/C32H40N6O6/c1-2-42-32-37-30-33-20-21-11-14-24(15-12-21)43-17-7-3-4-8-18-44-26-19-23(34-31(36-30)38-32)13-16-25(26)28(39)35-27(29(40)41)22-9-5-6-10-22/h11-16,19,22,27H,2-10,17-18,20H2,1H3,(H,35,39)(H,40,41)(H2,33,34,36,37,38)
• InChIKey: PKGBZLFCSGAWGS-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 156.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid?

The IUPAC name of 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid (CID 67474326) is 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid.

What is the SMILES notation for 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid?

The canonical SMILES for 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid is CCOc1nc2nc(n1)Nc1ccc(C(=O)NC(C(=O)O)C3CCCC3)c(c1)OCCCCCCOc1ccc(cc1)CN2.

What is the InChIKey of 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid?

The InChIKey is PKGBZLFCSGAWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O6/c1-2-42-32-37-30-33-20-21-11-14-24(15-12-21)43-17-7-3-4-8-18-44-26-19-23(34-31(36-30)38-32)13-16-25(26)28(39)35-27(29(40)41)22-9-5-6-10-22/h11-16,19,22,27H,2-10,17-18,20H2,1H3,(H,35,39)(H,40,41)(H2,33,34,36,37,38).

What are the key properties of 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid?

2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid has a molecular weight of 604.71 g/mol, XLogP of 5.33, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]acetic acid is sourced from PubChem (CID 67474326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).