[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate

C51H96N4O11S — CID 167699067

About [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate

[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate (PubChem CID 167699067) has the molecular formula C51H96N4O11S and a molecular weight of 973.41 g/mol. Its IUPAC name is [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate
• PubChem CID: 167699067
• Molecular Formula: C51H96N4O11S
• Molecular Weight: 973.41 g/mol
• Exact Mass: 972.68
• IUPAC Name: [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)NCCCCCCCCCCCCCC)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)CCCOCCOCCC(=O)CCC(N)=O
• InChI: InChI=1S/C51H96N4O11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30-49(60)66-44(40-65-51(62)54-34-27-25-23-21-19-16-14-12-10-8-6-4-2)41-67-42-45(52)50(61)55-46(39-56)47(58)29-28-35-63-37-38-64-36-33-43(57)31-32-48(53)59/h44-46,56H,3-42,52H2,1-2H3,(H2,53,59)(H,54,62)(H,55,61)/t44-,45+,46+/m1/s1
• InChIKey: HYJGFTRLNPIKDQ-QZVMJXQOSA-N
• XLogP: 8.95
• TPSA: 235.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 51
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.41
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate (CID 167699067) is [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)NCCCCCCCCCCCCCC)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)CCCOCCOCCC(=O)CCC(N)=O.

What is the InChIKey of [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate?

The InChIKey is HYJGFTRLNPIKDQ-QZVMJXQOSA-N. The full InChI is InChI=1S/C51H96N4O11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30-49(60)66-44(40-65-51(62)54-34-27-25-23-21-19-16-14-12-10-8-6-4-2)41-67-42-45(52)50(61)55-46(39-56)47(58)29-28-35-63-37-38-64-36-33-43(57)31-32-48(53)59/h44-46,56H,3-42,52H2,1-2H3,(H2,53,59)(H,54,62)(H,55,61)/t44-,45+,46+/m1/s1.

What are the key properties of [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate?

[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate has a molecular weight of 973.41 g/mol, XLogP of 8.95, 51 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate is sourced from PubChem (CID 167699067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).