24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid

C32H42N4O7 — CID 123145901

About 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid

24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid (PubChem CID 123145901) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid.

Molecular Properties

• Compound Name: 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
• PubChem CID: 123145901
• Molecular Formula: C32H42N4O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.31
• IUPAC Name: 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid
• SMILES: COc1ccc2nc3c(nc2c1)OC1CN(C(=O)C(C(C)(C)C)NC(=O)OC2CC2CCCCC3)C(C(=O)O)C1C1CC1
• InChI: InChI=1S/C32H42N4O7/c1-32(2,3)27-29(37)36-16-24(25(17-10-11-17)26(36)30(38)39)42-28-21(33-20-13-12-19(41-4)15-22(20)34-28)9-7-5-6-8-18-14-23(18)43-31(40)35-27/h12-13,15,17-18,23-27H,5-11,14,16H2,1-4H3,(H,35,40)(H,38,39)
• InChIKey: BLHSNBAUVZBHDI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 140.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid?

The IUPAC name of 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid (CID 123145901) is 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid.

What is the SMILES notation for 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid?

The canonical SMILES for 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid is COc1ccc2nc3c(nc2c1)OC1CN(C(=O)C(C(C)(C)C)NC(=O)OC2CC2CCCCC3)C(C(=O)O)C1C1CC1.

What is the InChIKey of 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid?

The InChIKey is BLHSNBAUVZBHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-32(2,3)27-29(37)36-16-24(25(17-10-11-17)26(36)30(38)39)42-28-21(33-20-13-12-19(41-4)15-22(20)34-28)9-7-5-6-8-18-14-23(18)43-31(40)35-27/h12-13,15,17-18,23-27H,5-11,14,16H2,1-4H3,(H,35,40)(H,38,39).

What are the key properties of 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid?

24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid has a molecular weight of 594.71 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-28-cyclopropyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid is sourced from PubChem (CID 123145901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).