2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate

C27H48N4O12 — CID 129119318

About 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate

2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 129119318) has the molecular formula C27H48N4O12 and a molecular weight of 620.70 g/mol. Its IUPAC name is 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate
• PubChem CID: 129119318
• Molecular Formula: C27H48N4O12
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.33
• IUPAC Name: 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOC(=O)NCCN(CCN(CCN)C(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C27H48N4O12/c1-25(2,3)19(32)38-16-41-22(35)29-11-13-31(24(37)43-18-40-21(34)27(7,8)9)15-14-30(12-10-28)23(36)42-17-39-20(33)26(4,5)6/h10-18,28H2,1-9H3,(H,29,35)
• InChIKey: SDFUKNKBVPXLQJ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 202.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate (CID 129119318) is 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)NCCN(CCN(CCN)C(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate?

The InChIKey is SDFUKNKBVPXLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O12/c1-25(2,3)19(32)38-16-41-22(35)29-11-13-31(24(37)43-18-40-21(34)27(7,8)9)15-14-30(12-10-28)23(36)42-17-39-20(33)26(4,5)6/h10-18,28H2,1-9H3,(H,29,35).

What are the key properties of 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate?

2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 620.70 g/mol, XLogP of 2.19, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-aminoethyl(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethyl-(2,2-dimethylpropanoyloxymethoxycarbonyl)amino]ethylcarbamoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129119318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).