tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate

C47H69N3O15 — CID 171390946

About tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate

tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate (PubChem CID 171390946) has the molecular formula C47H69N3O15 and a molecular weight of 916.07 g/mol. Its IUPAC name is tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate
• PubChem CID: 171390946
• Molecular Formula: C47H69N3O15
• Molecular Weight: 916.07 g/mol
• Exact Mass: 915.47
• IUPAC Name: tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate
• SMILES: CC(C)(C)OC(=O)COCC(COCC(=O)OC(C)(C)C)(COCC(=O)OC(C)(C)C)NC(=O)CCC(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C47H69N3O15/c1-44(2,3)63-40(53)27-59-30-47(31-60-28-41(54)64-45(4,5)6,32-61-29-42(55)65-46(7,8)9)50-39(52)19-18-38(51)48-20-22-57-24-25-58-23-21-49-43(56)62-26-37-35-16-12-10-14-33(35)34-15-11-13-17-36(34)37/h10-17,37H,18-32H2,1-9H3,(H,48,51)(H,49,56)(H,50,52)
• InChIKey: FPBLYNLYYYKGGQ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 221.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.07
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate (CID 171390946) is tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate is CC(C)(C)OC(=O)COCC(COCC(=O)OC(C)(C)C)(COCC(=O)OC(C)(C)C)NC(=O)CCC(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate?

The InChIKey is FPBLYNLYYYKGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H69N3O15/c1-44(2,3)63-40(53)27-59-30-47(31-60-28-41(54)64-45(4,5)6,32-61-29-42(55)65-46(7,8)9)50-39(52)19-18-38(51)48-20-22-57-24-25-58-23-21-49-43(56)62-26-37-35-16-12-10-14-33(35)34-15-11-13-17-36(34)37/h10-17,37H,18-32H2,1-9H3,(H,48,51)(H,49,56)(H,50,52).

What are the key properties of tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate?

tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate has a molecular weight of 916.07 g/mol, XLogP of 4.38, 27 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate is sourced from PubChem (CID 171390946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).