(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid

C34H46N4O7 — CID 121297621

About (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid

(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid (PubChem CID 121297621) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid
• PubChem CID: 121297621
• Molecular Formula: C34H46N4O7
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.34
• IUPAC Name: (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid
• SMILES: CC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@H]2CCCCCc2c(nc3ccccc3c2OC2CCNCC2)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
• InChI: InChI=1S/C34H46N4O7/c1-34(2,3)29-31(39)38-19-22(18-26(38)32(40)41)44-30-24(11-6-4-5-9-20-17-27(20)45-33(42)37-29)28(43-21-13-15-35-16-14-21)23-10-7-8-12-25(23)36-30/h7-8,10,12,20-22,26-27,29,35H,4-6,9,11,13-19H2,1-3H3,(H,37,42)(H,40,41)/t20-,22-,26+,27-,29-/m1/s1
• InChIKey: YEUSKBNACYFTEH-OTHKITQQSA-N
• XLogP: 4.44
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid?

The IUPAC name of (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid (CID 121297621) is (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid.

What is the SMILES notation for (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid?

The canonical SMILES for (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid is CC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@H]2CCCCCc2c(nc3ccccc3c2OC2CCNCC2)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.

What is the InChIKey of (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid?

The InChIKey is YEUSKBNACYFTEH-OTHKITQQSA-N. The full InChI is InChI=1S/C34H46N4O7/c1-34(2,3)29-31(39)38-19-22(18-26(38)32(40)41)44-30-24(11-6-4-5-9-20-17-27(20)45-33(42)37-29)28(43-21-13-15-35-16-14-21)23-10-7-8-12-25(23)36-30/h7-8,10,12,20-22,26-27,29,35H,4-6,9,11,13-19H2,1-3H3,(H,37,42)(H,40,41)/t20-,22-,26+,27-,29-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid?

(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid has a molecular weight of 622.76 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-11-piperidin-4-yloxy-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylic acid is sourced from PubChem (CID 121297621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).