(1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid

C22H29N5O5 — CID 155424683

About (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 155424683) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 155424683
• Molecular Formula: C22H29N5O5
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.22
• IUPAC Name: (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3C[C@H](C(=O)O)[C@@H]4C[C@@H]43)c(C)n2)nnn1C
• InChI: InChI=1S/C22H29N5O5/c1-5-8-26(3)22(30)31-11-17-20(24-25-27(17)4)16-6-7-18(12(2)23-16)32-19-10-15(21(28)29)13-9-14(13)19/h6-7,13-15,19H,5,8-11H2,1-4H3,(H,28,29)/t13-,14+,15+,19+/m1/s1
• InChIKey: PEUIADRCSQEZMW-QZNHQWIBSA-N
• XLogP: 2.65
• TPSA: 119.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid (CID 155424683) is (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid is CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3C[C@H](C(=O)O)[C@@H]4C[C@@H]43)c(C)n2)nnn1C.

What is the InChIKey of (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is PEUIADRCSQEZMW-QZNHQWIBSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-5-8-26(3)22(30)31-11-17-20(24-25-27(17)4)16-6-7-18(12(2)23-16)32-19-10-15(21(28)29)13-9-14(13)19/h6-7,13-15,19H,5,8-11H2,1-4H3,(H,28,29)/t13-,14+,15+,19+/m1/s1.

What are the key properties of (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid?

(1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,5S)-4-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 155424683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).