2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid

C39H50N4O5 — CID 123671978

About 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid

2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid (PubChem CID 123671978) has the molecular formula C39H50N4O5 and a molecular weight of 654.85 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid
• PubChem CID: 123671978
• Molecular Formula: C39H50N4O5
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.38
• IUPAC Name: 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid
• SMILES: CCC(C)(C)OC(C(=O)O)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCCC(C)Oc1ccc(C)cc1-c1cccc-3c1
• InChI: InChI=1S/C39H50N4O5/c1-8-38(5,6)48-35(37(44)45)34-27(4)40-33-24-31-29-14-11-13-28(23-29)30-22-25(2)15-16-32(30)47-26(3)12-9-10-21-46-39(7)17-19-42(20-18-39)36(34)43(33)41-31/h11,13-16,22-24,26,35H,8-10,12,17-21H2,1-7H3,(H,44,45)
• InChIKey: IHUMRWCBXQQASA-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid?

The IUPAC name of 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid (CID 123671978) is 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid.

What is the SMILES notation for 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid?

The canonical SMILES for 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid is CCC(C)(C)OC(C(=O)O)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCCC(C)Oc1ccc(C)cc1-c1cccc-3c1.

What is the InChIKey of 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid?

The InChIKey is IHUMRWCBXQQASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O5/c1-8-38(5,6)48-35(37(44)45)34-27(4)40-33-24-31-29-14-11-13-28(23-29)30-22-25(2)15-16-32(30)47-26(3)12-9-10-21-46-39(7)17-19-42(20-18-39)36(34)43(33)41-31/h11,13-16,22-24,26,35H,8-10,12,17-21H2,1-7H3,(H,44,45).

What are the key properties of 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid?

2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid has a molecular weight of 654.85 g/mol, XLogP of 8.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylbutan-2-yloxy)-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid is sourced from PubChem (CID 123671978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).