(1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid

C24H35N3O6 — CID 90992257

IUPAC(1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)OCCCCCCCc2cccnc2O[C@H]2C[C@@H](C(=O)O)N(C2)C1=O
InChIInChI=1S/C24H35N3O6/c1-24(2,3)19-21(28)27-15-17(14-18(27)22(29)30)33-20-16(11-9-12-25-20)10-7-5-4-6-8-13-32-23(31)26-19/h9,11-12,17-19H,4-8,10,13-15H2,1-3H3,(H,26,31)(H,29,30)/t17-,18-,19+/m0/s1
InChIKeyIRZYHMFCOUMCDT-GBESFXJTSA-N
MW461.56 g/mol
LogP3.16
Rot. Bonds1

About (1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid

(1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid (PubChem CID 90992257) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is (1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid.

Molecular Properties

Compound Name(1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid
PubChem CID90992257
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Name(1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)OCCCCCCCc2cccnc2O[C@H]2C[C@@H](C(=O)O)N(C2)C1=O
InChIInChI=1S/C24H35N3O6/c1-24(2,3)19-21(28)27-15-17(14-18(27)22(29)30)33-20-16(11-9-12-25-20)10-7-5-4-6-8-13-32-23(31)26-19/h9,11-12,17-19H,4-8,10,13-15H2,1-3H3,(H,26,31)(H,29,30)/t17-,18-,19+/m0/s1
InChIKeyIRZYHMFCOUMCDT-GBESFXJTSA-N
XLogP3.16
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid?
The IUPAC name of (1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid (CID 90992257) is (1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid.
What is the SMILES notation for (1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid?
The canonical SMILES for (1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid is CC(C)(C)[C@@H]1NC(=O)OCCCCCCCc2cccnc2O[C@H]2C[C@@H](C(=O)O)N(C2)C1=O.
What is the InChIKey of (1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid?
The InChIKey is IRZYHMFCOUMCDT-GBESFXJTSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-24(2,3)19-21(28)27-15-17(14-18(27)22(29)30)33-20-16(11-9-12-25-20)10-7-5-4-6-8-13-32-23(31)26-19/h9,11-12,17-19H,4-8,10,13-15H2,1-3H3,(H,26,31)(H,29,30)/t17-,18-,19+/m0/s1.
What are the key properties of (1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid?
(1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,19S,22S)-19-tert-butyl-17,20-dioxo-2,16-dioxa-4,18,21-triazatricyclo[19.2.1.03,8]tetracosa-3(8),4,6-triene-22-carboxylic acid is sourced from PubChem (CID 90992257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).