[(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C63H120N4O9S — CID 173050235

About [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 173050235) has the molecular formula C63H120N4O9S and a molecular weight of 1109.74 g/mol. Its IUPAC name is [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 173050235
• Molecular Formula: C63H120N4O9S
• Molecular Weight: 1109.74 g/mol
• Exact Mass: 1108.88
• IUPAC Name: [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(CS[C@](C)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(=O)N[C@H](C=O)CCCCN
• InChI: InChI=1S/C63H120N4O9S/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-47-58(70)66-57(62(74)67-56(52-69)61(73)65-55(51-68)46-44-45-50-64)53-77-63(4,76-60(72)49-43-40-37-34-31-28-25-22-19-16-13-10-7-3)54-75-59(71)48-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h51,55-57,69H,5-50,52-54,64H2,1-4H3,(H,65,73)(H,66,70)(H,67,74)/t55-,56?,57?,63+/m0/s1
• InChIKey: BRLWFRBUSLREKC-XTVMFYJKSA-N
• XLogP: 14.74
• TPSA: 203.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 59
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.74
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 173050235) is [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)NC(CS[C@](C)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(=O)N[C@H](C=O)CCCCN.

What is the InChIKey of [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is BRLWFRBUSLREKC-XTVMFYJKSA-N. The full InChI is InChI=1S/C63H120N4O9S/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-47-58(70)66-57(62(74)67-56(52-69)61(73)65-55(51-68)46-44-45-50-64)53-77-63(4,76-60(72)49-43-40-37-34-31-28-25-22-19-16-13-10-7-3)54-75-59(71)48-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h51,55-57,69H,5-50,52-54,64H2,1-4H3,(H,65,73)(H,66,70)(H,67,74)/t55-,56?,57?,63+/m0/s1.

What are the key properties of [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

[(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1109.74 g/mol, XLogP of 14.74, 59 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[3-[[1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 173050235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).