[4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate

C36H48N4O11 — CID 174233054

About [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate

[4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate (PubChem CID 174233054) has the molecular formula C36H48N4O11 and a molecular weight of 712.80 g/mol. Its IUPAC name is [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate
• PubChem CID: 174233054
• Molecular Formula: C36H48N4O11
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.33
• IUPAC Name: [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate
• SMILES: Cc1ccccc1OCC(=O)NC(CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(C(N)=O)CC2)cc1)C(=O)OC(C)OC(=O)C(C)O
• InChI: InChI=1S/C36H48N4O11/c1-21(2)18-28(38-31(42)20-48-30-9-7-6-8-22(30)3)33(44)39-29(35(46)50-24(5)49-34(45)23(4)41)19-25-10-12-27(13-11-25)51-36(47)40-16-14-26(15-17-40)32(37)43/h6-13,21,23-24,26,28-29,41H,14-20H2,1-5H3,(H2,37,43)(H,38,42)(H,39,44)/t23?,24?,28?,29-/m0/s1
• InChIKey: DEUBDYXNWLIQFI-KNBUSEKUSA-N
• XLogP: 2.14
• TPSA: 212.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate?

The IUPAC name of [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate (CID 174233054) is [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate.

What is the SMILES notation for [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate?

The canonical SMILES for [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate is Cc1ccccc1OCC(=O)NC(CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(C(N)=O)CC2)cc1)C(=O)OC(C)OC(=O)C(C)O.

What is the InChIKey of [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate?

The InChIKey is DEUBDYXNWLIQFI-KNBUSEKUSA-N. The full InChI is InChI=1S/C36H48N4O11/c1-21(2)18-28(38-31(42)20-48-30-9-7-6-8-22(30)3)33(44)39-29(35(46)50-24(5)49-34(45)23(4)41)19-25-10-12-27(13-11-25)51-36(47)40-16-14-26(15-17-40)32(37)43/h6-13,21,23-24,26,28-29,41H,14-20H2,1-5H3,(H2,37,43)(H,38,42)(H,39,44)/t23?,24?,28?,29-/m0/s1.

What are the key properties of [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate?

[4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate has a molecular weight of 712.80 g/mol, XLogP of 2.14, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate is sourced from PubChem (CID 174233054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).