(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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

C29H38N4O7 — CID 91971744

About (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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

(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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 91971744) has the molecular formula C29H38N4O7 and a molecular weight of 558.65 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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: (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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: 91971744
• Molecular Formula: C29H38N4O7
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.30
• IUPAC Name: (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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: [2H][13C]([2H])([2H])Oc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3
• InChI: InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1/i4+1D3
• InChIKey: IVROMYPOGKZNLP-AILBBGNJSA-N
• XLogP: 3.72
• TPSA: 140.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
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-7-(trideuterio(113C)methoxy)-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 (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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 91971744) is (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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 (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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 (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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 [2H][13C]([2H])([2H])Oc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3.

What is the InChIKey of (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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 IVROMYPOGKZNLP-AILBBGNJSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1/i4+1D3.

What are the key properties of (1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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?

(1R,18R,20R,24S,27S)-24-tert-butyl-22,25-dioxo-7-(trideuterio(113C)methoxy)-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 558.65 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 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-7-(trideuterio(113C)methoxy)-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 91971744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).