tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

C40H44N2O8 — CID 101230545

About tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (PubChem CID 101230545) has the molecular formula C40H44N2O8 and a molecular weight of 680.80 g/mol. Its IUPAC name is tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
• PubChem CID: 101230545
• Molecular Formula: C40H44N2O8
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.31
• IUPAC Name: tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
• SMILES: COc1ccc(C(NC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)c2ccc(OC)cc2OC)cc1
• InChI: InChI=1S/C40H44N2O8/c1-40(2,3)50-38(44)34(41-39(45)49-24-33-30-13-9-7-11-28(30)29-12-8-10-14-31(29)33)21-22-36(43)42-37(25-15-17-26(46-4)18-16-25)32-20-19-27(47-5)23-35(32)48-6/h7-20,23,33-34,37H,21-22,24H2,1-6H3,(H,41,45)(H,42,43)/t34-,37?/m0/s1
• InChIKey: TWLZMWOLBCTBAA-ZTPFDXHGSA-N
• XLogP: 6.95
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The IUPAC name of tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (CID 101230545) is tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The canonical SMILES for tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is COc1ccc(C(NC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)c2ccc(OC)cc2OC)cc1.

What is the InChIKey of tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The InChIKey is TWLZMWOLBCTBAA-ZTPFDXHGSA-N. The full InChI is InChI=1S/C40H44N2O8/c1-40(2,3)50-38(44)34(41-39(45)49-24-33-30-13-9-7-11-28(30)29-12-8-10-14-31(29)33)21-22-36(43)42-37(25-15-17-26(46-4)18-16-25)32-20-19-27(47-5)23-35(32)48-6/h7-20,23,33-34,37H,21-22,24H2,1-6H3,(H,41,45)(H,42,43)/t34-,37?/m0/s1.

What are the key properties of tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 680.80 g/mol, XLogP of 6.95, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 101230545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).