2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H42N6O5 — CID 123562267

IUPAC2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),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)OCCCCOc1ccccc1Cc1cnn-3c1
InChIInChI=1S/C33H42N6O5/c1-22-28(29(31(40)41)44-32(2,3)4)30-37-14-12-33(5,13-15-37)43-17-9-8-16-42-25-11-7-6-10-24(25)18-23-20-34-38(21-23)27-19-26(35-22)39(30)36-27/h6-7,10-11,19-21,29H,8-9,12-18H2,1-5H3,(H,40,41)
InChIKeyMYXVDLJFOVKTIW-UHFFFAOYSA-N
MW602.74 g/mol
LogP5.30
Rot. Bonds3

About 2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123562267) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123562267
Molecular FormulaC33H42N6O5
Molecular Weight602.74 g/mol
Exact Mass602.32
IUPAC Name2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),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)OCCCCOc1ccccc1Cc1cnn-3c1
InChIInChI=1S/C33H42N6O5/c1-22-28(29(31(40)41)44-32(2,3)4)30-37-14-12-33(5,13-15-37)43-17-9-8-16-42-25-11-7-6-10-24(25)18-23-20-34-38(21-23)27-19-26(35-22)39(30)36-27/h6-7,10-11,19-21,29H,8-9,12-18H2,1-5H3,(H,40,41)
InChIKeyMYXVDLJFOVKTIW-UHFFFAOYSA-N
XLogP5.30
TPSA116.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),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-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123562267) is 2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),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)OCCCCOc1ccccc1Cc1cnn-3c1.
What is the InChIKey of 2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MYXVDLJFOVKTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-22-28(29(31(40)41)44-32(2,3)4)30-37-14-12-33(5,13-15-37)43-17-9-8-16-42-25-11-7-6-10-24(25)18-23-20-34-38(21-23)27-19-26(35-22)39(30)36-27/h6-7,10-11,19-21,29H,8-9,12-18H2,1-5H3,(H,40,41).
What are the key properties of 2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 602.74 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123562267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).