benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate

C52H83N11O16 — CID 5250035

About benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate

benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate (PubChem CID 5250035) has the molecular formula C52H83N11O16 and a molecular weight of 1118.30 g/mol. Its IUPAC name is benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate
• PubChem CID: 5250035
• Molecular Formula: C52H83N11O16
• Molecular Weight: 1118.30 g/mol
• Exact Mass: 1117.60
• IUPAC Name: benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate
• SMILES: COC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C52H83N11O16/c1-27(54-43(72)49(10,11)61-38(67)29(3)56-45(74)51(14,15)63-40(69)31(5)58-47(76)79-48(7,8)9)36(65)59-34(24-25-35(64)78-26-33-22-20-19-21-23-33)41(70)53-28(2)37(66)60-50(12,13)44(73)55-30(4)39(68)62-52(16,17)46(75)57-32(6)42(71)77-18/h19-23,27-32,34H,24-26H2,1-18H3,(H,53,70)(H,54,72)(H,55,73)(H,56,74)(H,57,75)(H,58,76)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)
• InChIKey: JHSVSYHEQRQMQC-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 381.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.30
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate?

The IUPAC name of benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate (CID 5250035) is benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate.

What is the SMILES notation for benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate?

The canonical SMILES for benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate is COC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate?

The InChIKey is JHSVSYHEQRQMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H83N11O16/c1-27(54-43(72)49(10,11)61-38(67)29(3)56-45(74)51(14,15)63-40(69)31(5)58-47(76)79-48(7,8)9)36(65)59-34(24-25-35(64)78-26-33-22-20-19-21-23-33)41(70)53-28(2)37(66)60-50(12,13)44(73)55-30(4)39(68)62-52(16,17)46(75)57-32(6)42(71)77-18/h19-23,27-32,34H,24-26H2,1-18H3,(H,53,70)(H,54,72)(H,55,73)(H,56,74)(H,57,75)(H,58,76)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69).

What are the key properties of benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate?

benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate has a molecular weight of 1118.30 g/mol, XLogP of -0.82, 27 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[1-[[1-[[1-[[1-[(1-methoxy-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[[2-methyl-2-[2-[[2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]-5-oxopentanoate is sourced from PubChem (CID 5250035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).