2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid

C38H48N4O5 — CID 123649634

About 2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid

2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid (PubChem CID 123649634) has the molecular formula C38H48N4O5 and a molecular weight of 640.83 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid
• PubChem CID: 123649634
• Molecular Formula: C38H48N4O5
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.36
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid
• SMILES: Cc1cccc2c1-c1cccc(c1)-c1cc3nc(C)c(C(OC(C)(C)C)C(=O)O)c(n3n1)N1CCC(C)(CC1)OCCCCC(C)O2
• InChI: InChI=1S/C38H48N4O5/c1-24-12-10-16-30-32(24)28-15-11-14-27(22-28)29-23-31-39-26(3)33(34(36(43)44)47-37(4,5)6)35(42(31)40-29)41-19-17-38(7,18-20-41)45-21-9-8-13-25(2)46-30/h10-12,14-16,22-23,25,34H,8-9,13,17-21H2,1-7H3,(H,43,44)
• InChIKey: BPWOBONTEFJZRR-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	7.95
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-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid (CID 123649634) is 2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid is Cc1cccc2c1-c1cccc(c1)-c1cc3nc(C)c(C(OC(C)(C)C)C(=O)O)c(n3n1)N1CCC(C)(CC1)OCCCCC(C)O2.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid?

The InChIKey is BPWOBONTEFJZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O5/c1-24-12-10-16-30-32(24)28-15-11-14-27(22-28)29-23-31-39-26(3)33(34(36(43)44)47-37(4,5)6)35(42(31)40-29)41-19-17-38(7,18-20-41)45-21-9-8-13-25(2)46-30/h10-12,14-16,22-23,25,34H,8-9,13,17-21H2,1-7H3,(H,43,44).

What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid?

2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid has a molecular weight of 640.83 g/mol, XLogP of 7.95, 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-(4,16,22,28-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(33),11,13,15,17,19-decaen-3-yl)acetic acid is sourced from PubChem (CID 123649634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).