ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate

C34H42N2O6 — CID 91174198

About ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate (PubChem CID 91174198) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate
• PubChem CID: 91174198
• Molecular Formula: C34H42N2O6
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.30
• IUPAC Name: ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccc(OCCCCNCC(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C34H42N2O6/c1-5-40-33(39)30(23-25-11-7-6-8-12-25)36-32(38)28-15-13-26(14-16-28)27-17-19-29(20-18-27)41-22-10-9-21-35-24-31(37)42-34(2,3)4/h6-8,11-20,30,35H,5,9-10,21-24H2,1-4H3,(H,36,38)/t30-/m0/s1
• InChIKey: QWHUZSLKUGJTHA-PMERELPUSA-N
• XLogP: 5.35
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate (CID 91174198) is ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccc(OCCCCNCC(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate?

The InChIKey is QWHUZSLKUGJTHA-PMERELPUSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-5-40-33(39)30(23-25-11-7-6-8-12-25)36-32(38)28-15-13-26(14-16-28)27-17-19-29(20-18-27)41-22-10-9-21-35-24-31(37)42-34(2,3)4/h6-8,11-20,30,35H,5,9-10,21-24H2,1-4H3,(H,36,38)/t30-/m0/s1.

What are the key properties of ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate?

ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 574.72 g/mol, XLogP of 5.35, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 91174198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).