propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate

C27H39N5O5 — CID 163929131

About propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate

propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate (PubChem CID 163929131) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate
• PubChem CID: 163929131
• Molecular Formula: C27H39N5O5
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate
• SMILES: CCCC1(NC(=O)OCc2c(-c3ccc(OC4CC[C@H](CC(=O)OC(C)C)C4)c(C)n3)nnn2C)CC1
• InChI: InChI=1S/C27H39N5O5/c1-6-11-27(12-13-27)29-26(34)35-16-22-25(30-31-32(22)5)21-9-10-23(18(4)28-21)37-20-8-7-19(14-20)15-24(33)36-17(2)3/h9-10,17,19-20H,6-8,11-16H2,1-5H3,(H,29,34)/t19-,20?/m0/s1
• InChIKey: RHEINKZIRWAZDJ-XJDOXCRVSA-N
• XLogP: 4.63
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate?

The IUPAC name of propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate (CID 163929131) is propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate.

What is the SMILES notation for propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate?

The canonical SMILES for propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate is CCCC1(NC(=O)OCc2c(-c3ccc(OC4CC[C@H](CC(=O)OC(C)C)C4)c(C)n3)nnn2C)CC1.

What is the InChIKey of propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate?

The InChIKey is RHEINKZIRWAZDJ-XJDOXCRVSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-6-11-27(12-13-27)29-26(34)35-16-22-25(30-31-32(22)5)21-9-10-23(18(4)28-21)37-20-8-7-19(14-20)15-24(33)36-17(2)3/h9-10,17,19-20H,6-8,11-16H2,1-5H3,(H,29,34)/t19-,20?/m0/s1.

What are the key properties of propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate?

propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate has a molecular weight of 513.64 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(1S)-3-[[2-methyl-6-[1-methyl-5-[(1-propylcyclopropyl)carbamoyloxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclopentyl]acetate is sourced from PubChem (CID 163929131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).