2-[(2-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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

C39H49N3O5 — CID 123928846

About 2-[(2-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 123928846) has the molecular formula C39H49N3O5 and a molecular weight of 639.84 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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: 123928846
• Molecular Formula: C39H49N3O5
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.37
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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: Cc1ccc2c(c1)-c1cccc(c1)-c1cn3c(c(C(OC(C)(C)C)C(=O)O)c(C)cc3n1)N1CCC(C)(CC1)OCCCCC(C)O2
• InChI: InChI=1S/C39H49N3O5/c1-25-14-15-32-30(21-25)28-12-10-13-29(23-28)31-24-42-33(40-31)22-26(2)34(35(37(43)44)47-38(4,5)6)36(42)41-18-16-39(7,17-19-41)45-20-9-8-11-27(3)46-32/h10,12-15,21-24,27,35H,8-9,11,16-20H2,1-7H3,(H,43,44)
• InChIKey: GSHTZJJOWNKNJB-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 123928846) is 2-[(2-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 Cc1ccc2c(c1)-c1cccc(c1)-c1cn3c(c(C(OC(C)(C)C)C(=O)O)c(C)cc3n1)N1CCC(C)(CC1)OCCCCC(C)O2.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 GSHTZJJOWNKNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N3O5/c1-25-14-15-32-30(21-25)28-12-10-13-29(23-28)31-24-42-33(40-31)22-26(2)34(35(37(43)44)47-38(4,5)6)36(42)41-18-16-39(7,17-19-41)45-20-9-8-11-27(3)46-32/h10,12-15,21-24,27,35H,8-9,11,16-20H2,1-7H3,(H,43,44).

What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 639.84 g/mol, XLogP of 8.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxy]-2-(4,17,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[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 123928846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).