(1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid

C31H40N4O7 — CID 70797170

About (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid

(1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid (PubChem CID 70797170) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid
• PubChem CID: 70797170
• Molecular Formula: C31H40N4O7
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.29
• IUPAC Name: (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid
• SMILES: O=C1N[C@@H](C2CCCC2)C(=O)N2C[C@@H](C[C@H]2C(=O)O)Oc2nc3ccccc3c(=O)n2CCCCC[C@@H]2CCC[C@H]2O1
• InChI: InChI=1S/C31H40N4O7/c36-27-22-13-5-6-14-23(22)32-30-34(27)16-7-1-2-9-19-12-8-15-25(19)42-31(40)33-26(20-10-3-4-11-20)28(37)35-18-21(41-30)17-24(35)29(38)39/h5-6,13-14,19-21,24-26H,1-4,7-12,15-18H2,(H,33,40)(H,38,39)/t19-,21-,24+,25-,26+/m1/s1
• InChIKey: YMSPLNJJVRHDRX-ITPYPVMHSA-N
• XLogP: 3.86
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid?

The IUPAC name of (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid (CID 70797170) is (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid.

What is the SMILES notation for (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid?

The canonical SMILES for (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid is O=C1N[C@@H](C2CCCC2)C(=O)N2C[C@@H](C[C@H]2C(=O)O)Oc2nc3ccccc3c(=O)n2CCCCC[C@@H]2CCC[C@H]2O1.

What is the InChIKey of (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid?

The InChIKey is YMSPLNJJVRHDRX-ITPYPVMHSA-N. The full InChI is InChI=1S/C31H40N4O7/c36-27-22-13-5-6-14-23(22)32-30-34(27)16-7-1-2-9-19-12-8-15-25(19)42-31(40)33-26(20-10-3-4-11-20)28(37)35-18-21(41-30)17-24(35)29(38)39/h5-6,13-14,19-21,24-26H,1-4,7-12,15-18H2,(H,33,40)(H,38,39)/t19-,21-,24+,25-,26+/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid?

(1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid has a molecular weight of 580.68 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S)-26-cyclopentyl-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9-tetraene-29-carboxylic acid is sourced from PubChem (CID 70797170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).