2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H41N5O4S — CID 123589959

IUPAC2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1C(OC(C)(C)C)C(=O)O)N1CCC(C)(CCC=CCOc2ccccc2Cc2cnc-3s2)CC1
InChIInChI=1S/C34H41N5O4S/c1-22-28(29(32(40)41)43-33(2,3)4)31-38-16-14-34(5,15-17-38)13-9-6-10-18-42-26-12-8-7-11-23(26)19-24-21-35-30(44-24)25-20-27(36-22)39(31)37-25/h6-8,10-12,20-21,29H,9,13-19H2,1-5H3,(H,40,41)
InChIKeyRTEFLOAGBKLOKG-UHFFFAOYSA-N
MW615.80 g/mol
LogP7.03
Rot. Bonds3

About 2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123589959) has the molecular formula C34H41N5O4S and a molecular weight of 615.80 g/mol. Its IUPAC name is 2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123589959
Molecular FormulaC34H41N5O4S
Molecular Weight615.80 g/mol
Exact Mass615.29
IUPAC Name2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1C(OC(C)(C)C)C(=O)O)N1CCC(C)(CCC=CCOc2ccccc2Cc2cnc-3s2)CC1
InChIInChI=1S/C34H41N5O4S/c1-22-28(29(32(40)41)43-33(2,3)4)31-38-16-14-34(5,15-17-38)13-9-6-10-18-42-26-12-8-7-11-23(26)19-24-21-35-30(44-24)25-20-27(36-22)39(31)37-25/h6-8,10-12,20-21,29H,9,13-19H2,1-5H3,(H,40,41)
InChIKeyRTEFLOAGBKLOKG-UHFFFAOYSA-N
XLogP7.03
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.80
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-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-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123589959) is 2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc3nn2c(c1C(OC(C)(C)C)C(=O)O)N1CCC(C)(CCC=CCOc2ccccc2Cc2cnc-3s2)CC1.
What is the InChIKey of 2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RTEFLOAGBKLOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4S/c1-22-28(29(32(40)41)43-33(2,3)4)31-38-16-14-34(5,15-17-38)13-9-6-10-18-42-26-12-8-7-11-23(26)19-24-21-35-30(44-24)25-20-27(36-22)39(31)37-25/h6-8,10-12,20-21,29H,9,13-19H2,1-5H3,(H,40,41).
What are the key properties of 2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 615.80 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123589959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).