2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid

C24H36N6O4 — CID 174213905

About 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid

2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid (PubChem CID 174213905) has the molecular formula C24H36N6O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid
• PubChem CID: 174213905
• Molecular Formula: C24H36N6O4
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.28
• IUPAC Name: 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid
• SMILES: CCCN(C)C(=O)OCc1c(-c2ccc(N3CC[C@@H](C(CC)C(=O)O)C3)c(CC)n2)nnn1C
• InChI: InChI=1S/C24H36N6O4/c1-6-12-28(4)24(33)34-15-21-22(26-27-29(21)5)19-9-10-20(18(8-3)25-19)30-13-11-16(14-30)17(7-2)23(31)32/h9-10,16-17H,6-8,11-15H2,1-5H3,(H,31,32)/t16-,17?/m1/s1
• InChIKey: FDFLILBFPUDDIN-TZHYSIJRSA-N
• XLogP: 3.36
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid?

The IUPAC name of 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid (CID 174213905) is 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid.

What is the SMILES notation for 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid?

The canonical SMILES for 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid is CCCN(C)C(=O)OCc1c(-c2ccc(N3CC[C@@H](C(CC)C(=O)O)C3)c(CC)n2)nnn1C.

What is the InChIKey of 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid?

The InChIKey is FDFLILBFPUDDIN-TZHYSIJRSA-N. The full InChI is InChI=1S/C24H36N6O4/c1-6-12-28(4)24(33)34-15-21-22(26-27-29(21)5)19-9-10-20(18(8-3)25-19)30-13-11-16(14-30)17(7-2)23(31)32/h9-10,16-17H,6-8,11-15H2,1-5H3,(H,31,32)/t16-,17?/m1/s1.

What are the key properties of 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid?

2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid has a molecular weight of 472.59 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]butanoic acid is sourced from PubChem (CID 174213905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).