2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid

C37H46N4O5 — CID 123222238

About 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid

2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid (PubChem CID 123222238) has the molecular formula C37H46N4O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid
• PubChem CID: 123222238
• Molecular Formula: C37H46N4O5
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.35
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid
• SMILES: Cc1ccc2c(c1)OC(C)CCCOC1(C)CCN(CC1)c1c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1
• InChI: InChI=1S/C37H46N4O5/c1-23-13-14-28-26-11-8-12-27(21-26)29-22-31-38-25(3)32(33(35(42)43)46-36(4,5)6)34(41(31)39-29)40-17-15-37(7,16-18-40)44-19-9-10-24(2)45-30(28)20-23/h8,11-14,20-22,24,33H,9-10,15-19H2,1-7H3,(H,42,43)
• InChIKey: IUTPYMROYUXFKT-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid (CID 123222238) is 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid is Cc1ccc2c(c1)OC(C)CCCOC1(C)CCN(CC1)c1c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid?

The InChIKey is IUTPYMROYUXFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O5/c1-23-13-14-28-26-11-8-12-27(21-26)29-22-31-38-25(3)32(33(35(42)43)46-36(4,5)6)34(41(31)39-29)40-17-15-37(7,16-18-40)44-19-9-10-24(2)45-30(28)20-23/h8,11-14,20-22,24,33H,9-10,15-19H2,1-7H3,(H,42,43).

What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid?

2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid has a molecular weight of 626.80 g/mol, XLogP of 7.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxy]-2-(4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)acetic acid is sourced from PubChem (CID 123222238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).