(2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid

C27H42N4O5 — CID 158641130

About (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid

(2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (PubChem CID 158641130) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
• PubChem CID: 158641130
• Molecular Formula: C27H42N4O5
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.32
• IUPAC Name: (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
• SMILES: CC(C)(O)CN1CCCC1C(=O)N[C@@H](CCN1CC(OCCc2ccc3c(n2)CCCC3)C1)C(=O)O
• InChI: InChI=1S/C27H42N4O5/c1-27(2,35)18-31-13-5-8-24(31)25(32)29-23(26(33)34)11-14-30-16-21(17-30)36-15-12-20-10-9-19-6-3-4-7-22(19)28-20/h9-10,21,23-24,35H,3-8,11-18H2,1-2H3,(H,29,32)(H,33,34)/t23-,24?/m0/s1
• InChIKey: IAJZRIAVVHHUPO-UXMRNZNESA-N
• XLogP: 1.40
• TPSA: 115.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

The IUPAC name of (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (CID 158641130) is (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid.

What is the SMILES notation for (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

The canonical SMILES for (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is CC(C)(O)CN1CCCC1C(=O)N[C@@H](CCN1CC(OCCc2ccc3c(n2)CCCC3)C1)C(=O)O.

What is the InChIKey of (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

The InChIKey is IAJZRIAVVHHUPO-UXMRNZNESA-N. The full InChI is InChI=1S/C27H42N4O5/c1-27(2,35)18-31-13-5-8-24(31)25(32)29-23(26(33)34)11-14-30-16-21(17-30)36-15-12-20-10-9-19-6-3-4-7-22(19)28-20/h9-10,21,23-24,35H,3-8,11-18H2,1-2H3,(H,29,32)(H,33,34)/t23-,24?/m0/s1.

What are the key properties of (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

(2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid has a molecular weight of 502.66 g/mol, XLogP of 1.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is sourced from PubChem (CID 158641130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).