tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate

C38H39N7O7 — CID 10723445

About tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate

tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate (PubChem CID 10723445) has the molecular formula C38H39N7O7 and a molecular weight of 705.77 g/mol. Its IUPAC name is tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate
• PubChem CID: 10723445
• Molecular Formula: C38H39N7O7
• Molecular Weight: 705.77 g/mol
• Exact Mass: 705.29
• IUPAC Name: tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate
• SMILES: COc1ccc(C(=O)Nc2ncnc3c2ncn3CC(=O)N(CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C38H39N7O7/c1-38(2,3)52-32(47)20-44(18-17-39-37(49)51-21-30-28-11-7-5-9-26(28)27-10-6-8-12-29(27)30)31(46)19-45-23-42-33-34(40-22-41-35(33)45)43-36(48)24-13-15-25(50-4)16-14-24/h5-16,22-23,30H,17-21H2,1-4H3,(H,39,49)(H,40,41,43,48)
• InChIKey: KADDIOMXDCBDHJ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 166.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.77
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate?

The IUPAC name of tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate (CID 10723445) is tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate is COc1ccc(C(=O)Nc2ncnc3c2ncn3CC(=O)N(CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate?

The InChIKey is KADDIOMXDCBDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O7/c1-38(2,3)52-32(47)20-44(18-17-39-37(49)51-21-30-28-11-7-5-9-26(28)27-10-6-8-12-29(27)30)31(46)19-45-23-42-33-34(40-22-41-35(33)45)43-36(48)24-13-15-25(50-4)16-14-24/h5-16,22-23,30H,17-21H2,1-4H3,(H,39,49)(H,40,41,43,48).

What are the key properties of tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate?

tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate has a molecular weight of 705.77 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate is sourced from PubChem (CID 10723445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).