(18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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

C31H40F2N4O7 — CID 135001490

About (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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

(18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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 135001490) has the molecular formula C31H40F2N4O7 and a molecular weight of 618.68 g/mol. Its IUPAC name is (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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: (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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: 135001490
• Molecular Formula: C31H40F2N4O7
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.29
• IUPAC Name: (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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: CC[C@@H]1C2CN(C(=O)[C@H](C(C)(C)C)NC(=O)OC3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)O
• InChI: InChI=1S/C31H40F2N4O7/c1-6-18-22-15-37(23(18)28(39)40)27(38)25(30(2,3)4)36-29(41)44-21-13-16(21)9-7-8-12-31(32,33)24-26(43-22)35-20-14-17(42-5)10-11-19(20)34-24/h10-11,14,16,18,21-23,25H,6-9,12-13,15H2,1-5H3,(H,36,41)(H,39,40)/t16-,18-,21?,22?,23+,25-/m1/s1
• InChIKey: KPBVWEDYWIKGMQ-MERUDEHMSA-N
• XLogP: 4.90
• TPSA: 140.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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 (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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 135001490) is (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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 (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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 (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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 CC[C@@H]1C2CN(C(=O)[C@H](C(C)(C)C)NC(=O)OC3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)O.

What is the InChIKey of (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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 KPBVWEDYWIKGMQ-MERUDEHMSA-N. The full InChI is InChI=1S/C31H40F2N4O7/c1-6-18-22-15-37(23(18)28(39)40)27(38)25(30(2,3)4)36-29(41)44-21-13-16(21)9-7-8-12-31(32,33)24-26(43-22)35-20-14-17(42-5)10-11-19(20)34-24/h10-11,14,16,18,21-23,25H,6-9,12-13,15H2,1-5H3,(H,36,41)(H,39,40)/t16-,18-,21?,22?,23+,25-/m1/s1.

What are the key properties of (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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?

(18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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 618.68 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (18R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-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 135001490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).