2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H44N6O5 — CID 123664212

IUPAC2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1C(OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCCOc1ccccc1Cc1cnn-3c1
InChIInChI=1S/C34H44N6O5/c1-23-29(30(32(41)42)45-33(2,3)4)31-38-15-13-34(5,14-16-38)44-18-10-6-9-17-43-26-12-8-7-11-25(26)19-24-21-35-39(22-24)28-20-27(36-23)40(31)37-28/h7-8,11-12,20-22,30H,6,9-10,13-19H2,1-5H3,(H,41,42)
InChIKeyCPXUMIFCLNSUIF-UHFFFAOYSA-N
MW616.76 g/mol
LogP5.69
Rot. Bonds3

About 2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123664212) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is 2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123664212
Molecular FormulaC34H44N6O5
Molecular Weight616.76 g/mol
Exact Mass616.34
IUPAC Name2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1C(OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCCOc1ccccc1Cc1cnn-3c1
InChIInChI=1S/C34H44N6O5/c1-23-29(30(32(41)42)45-33(2,3)4)31-38-15-13-34(5,14-16-38)44-18-10-6-9-17-43-26-12-8-7-11-25(26)19-24-21-35-39(22-24)28-20-27(36-23)40(31)37-28/h7-8,11-12,20-22,30H,6,9-10,13-19H2,1-5H3,(H,41,42)
InChIKeyCPXUMIFCLNSUIF-UHFFFAOYSA-N
XLogP5.69
TPSA116.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123664212) is 2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc3nn2c(c1C(OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCCCOc1ccccc1Cc1cnn-3c1.
What is the InChIKey of 2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CPXUMIFCLNSUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O5/c1-23-29(30(32(41)42)45-33(2,3)4)31-38-15-13-34(5,14-16-38)44-18-10-6-9-17-43-26-12-8-7-11-25(26)19-24-21-35-39(22-24)28-20-27(36-23)40(31)37-28/h7-8,11-12,20-22,30H,6,9-10,13-19H2,1-5H3,(H,41,42).
What are the key properties of 2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 616.76 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123664212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).