tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate

C40H69N3O15 — CID 177365558

About tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate

tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate (PubChem CID 177365558) has the molecular formula C40H69N3O15 and a molecular weight of 832.00 g/mol. Its IUPAC name is tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate
• PubChem CID: 177365558
• Molecular Formula: C40H69N3O15
• Molecular Weight: 832.00 g/mol
• Exact Mass: 831.47
• IUPAC Name: tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(C)Cc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](OC(=O)OC(C)(C)C)C(C)C)ccc1CO
• InChI: InChI=1S/C40H69N3O15/c1-30(2)36(57-39(48)58-40(4,5)6)38(47)41-31(3)37(46)42-34-10-9-32(29-44)33(27-34)28-43(7)35(45)11-12-50-15-16-52-19-20-54-23-24-56-26-25-55-22-21-53-18-17-51-14-13-49-8/h9-10,27,30-31,36,44H,11-26,28-29H2,1-8H3,(H,41,47)(H,42,46)/t31-,36-/m0/s1
• InChIKey: QKPJMZGFJFHBSZ-NWWLCHBLSA-N
• XLogP: 2.71
• TPSA: 208.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.00
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate?

The IUPAC name of tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate (CID 177365558) is tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate.

What is the SMILES notation for tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate?

The canonical SMILES for tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate is COCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(C)Cc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](OC(=O)OC(C)(C)C)C(C)C)ccc1CO.

What is the InChIKey of tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate?

The InChIKey is QKPJMZGFJFHBSZ-NWWLCHBLSA-N. The full InChI is InChI=1S/C40H69N3O15/c1-30(2)36(57-39(48)58-40(4,5)6)38(47)41-31(3)37(46)42-34-10-9-32(29-44)33(27-34)28-43(7)35(45)11-12-50-15-16-52-19-20-54-23-24-56-26-25-55-22-21-53-18-17-51-14-13-49-8/h9-10,27,30-31,36,44H,11-26,28-29H2,1-8H3,(H,41,47)(H,42,46)/t31-,36-/m0/s1.

What are the key properties of tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate?

tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate has a molecular weight of 832.00 g/mol, XLogP of 2.71, 33 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-[[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbonate is sourced from PubChem (CID 177365558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).