methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C48H92N4O9 — CID 170014652

About methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 170014652) has the molecular formula C48H92N4O9 and a molecular weight of 869.28 g/mol. Its IUPAC name is methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 170014652
• Molecular Formula: C48H92N4O9
• Molecular Weight: 869.28 g/mol
• Exact Mass: 868.69
• IUPAC Name: methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C48H92N4O9/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-39(53)49-31-46(7,8)36-60-37-48(11,12)33-51-41(55)30-45(5,6)34-59-35-47(9,10)32-50-40(54)29-28-38(42(56)58-13)52-43(57)61-44(2,3)4/h38H,14-37H2,1-13H3,(H,49,53)(H,50,54)(H,51,55)(H,52,57)/t38-/m0/s1
• InChIKey: OJGWFCMQKQONJV-LHEWISCISA-N
• XLogP: 9.19
• TPSA: 170.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.28
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 170014652) is methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CCCCCCCCCCCCCCCC(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is OJGWFCMQKQONJV-LHEWISCISA-N. The full InChI is InChI=1S/C48H92N4O9/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-39(53)49-31-46(7,8)36-60-37-48(11,12)33-51-41(55)30-45(5,6)34-59-35-47(9,10)32-50-40(54)29-28-38(42(56)58-13)52-43(57)61-44(2,3)4/h38H,14-37H2,1-13H3,(H,49,53)(H,50,54)(H,51,55)(H,52,57)/t38-/m0/s1.

What are the key properties of methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 869.28 g/mol, XLogP of 9.19, 35 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 170014652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).