(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid

C33H40N4O6 — CID 158173832

About (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid

(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid (PubChem CID 158173832) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid.

Molecular Properties

• Compound Name: (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid
• PubChem CID: 158173832
• Molecular Formula: C33H40N4O6
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.29
• IUPAC Name: (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid
• SMILES: CC(C)(C)[C@@H]1CC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCCc2nc3ccc(C#N)cc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
• InChI: InChI=1S/C33H40N4O6/c1-33(2,3)23-15-29(38)43-28-13-19-12-22(19)21(28)7-5-4-6-8-25-30(36-26-11-18(16-34)9-10-24(26)35-25)42-20-14-27(32(40)41)37(17-20)31(23)39/h9-11,19-23,27-28H,4-8,12-15,17H2,1-3H3,(H,40,41)/t19-,20+,21+,22-,23+,27-,28+/m0/s1
• InChIKey: ZQWCBMSTIKNPMT-XMMNBIKWSA-N
• XLogP: 4.67
• TPSA: 142.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid?

The IUPAC name of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid (CID 158173832) is (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid.

What is the SMILES notation for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid?

The canonical SMILES for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid is CC(C)(C)[C@@H]1CC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCCc2nc3ccc(C#N)cc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.

What is the InChIKey of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid?

The InChIKey is ZQWCBMSTIKNPMT-XMMNBIKWSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-33(2,3)23-15-29(38)43-28-13-19-12-22(19)21(28)7-5-4-6-8-25-30(36-26-11-18(16-34)9-10-24(26)35-25)42-20-14-27(32(40)41)37(17-20)31(23)39/h9-11,19-23,27-28H,4-8,12-15,17H2,1-3H3,(H,40,41)/t19-,20+,21+,22-,23+,27-,28+/m0/s1.

What are the key properties of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid?

(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid has a molecular weight of 588.71 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-cyano-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid is sourced from PubChem (CID 158173832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).