23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid

C29H38N4O7 — CID 123186678

About 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid

23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid (PubChem CID 123186678) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid.

Molecular Properties

• Compound Name: 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid
• PubChem CID: 123186678
• Molecular Formula: C29H38N4O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid
• SMILES: COc1ccc2nc3c(nc2c1)OC1CC(C(=O)O)N(C1)C(=O)C(C(C)(C)C)NC(=O)OC1CC(CCCC3)C1
• InChI: InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-19(14-23(33)27(35)36)39-25-21(30-20-10-9-17(38-4)13-22(20)31-25)8-6-5-7-16-11-18(12-16)40-28(37)32-24/h9-10,13,16,18-19,23-24H,5-8,11-12,14-15H2,1-4H3,(H,32,37)(H,35,36)
• InChIKey: GDRCXGZIAFECHY-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 140.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid?

The IUPAC name of 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid (CID 123186678) is 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid.

What is the SMILES notation for 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid?

The canonical SMILES for 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid is COc1ccc2nc3c(nc2c1)OC1CC(C(=O)O)N(C1)C(=O)C(C(C)(C)C)NC(=O)OC1CC(CCCC3)C1.

What is the InChIKey of 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid?

The InChIKey is GDRCXGZIAFECHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-19(14-23(33)27(35)36)39-25-21(30-20-10-9-17(38-4)13-22(20)31-25)8-6-5-7-16-11-18(12-16)40-28(37)32-24/h9-10,13,16,18-19,23-24H,5-8,11-12,14-15H2,1-4H3,(H,32,37)(H,35,36).

What are the key properties of 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid?

23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid has a molecular weight of 554.64 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-7-methoxy-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.117,19.03,12.05,10]nonacosa-3,5(10),6,8,11-pentaene-26-carboxylic acid is sourced from PubChem (CID 123186678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).