1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate

C28H47N3O7 — CID 57032660

About 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate

1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate (PubChem CID 57032660) has the molecular formula C28H47N3O7 and a molecular weight of 537.70 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate
• PubChem CID: 57032660
• Molecular Formula: C28H47N3O7
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.34
• IUPAC Name: 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate
• SMILES: CCOC(=O)CC(COCc1ccccc1)(NCCNCCNCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H47N3O7/c1-8-36-23(32)18-28(25(34)38-27(5,6)7,21-35-20-22-12-10-9-11-13-22)31-17-16-29-14-15-30-19-24(33)37-26(2,3)4/h9-13,29-31H,8,14-21H2,1-7H3
• InChIKey: UKYMXEJTURXLQJ-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate?

The IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate (CID 57032660) is 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate.

What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate?

The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate is CCOC(=O)CC(COCc1ccccc1)(NCCNCCNCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate?

The InChIKey is UKYMXEJTURXLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O7/c1-8-36-23(32)18-28(25(34)38-27(5,6)7,21-35-20-22-12-10-9-11-13-22)31-17-16-29-14-15-30-19-24(33)37-26(2,3)4/h9-13,29-31H,8,14-21H2,1-7H3.

What are the key properties of 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate?

1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate has a molecular weight of 537.70 g/mol, XLogP of 2.35, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-2-(phenylmethoxymethyl)butanedioate is sourced from PubChem (CID 57032660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).