[3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C49H93N5O9S — CID 161207710

About [3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 161207710) has the molecular formula C49H93N5O9S and a molecular weight of 928.38 g/mol. Its IUPAC name is [3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 161207710
• Molecular Formula: C49H93N5O9S
• Molecular Weight: 928.38 g/mol
• Exact Mass: 927.67
• IUPAC Name: [3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CSCC(N)C(=O)NC(CO)C(=O)NCCCCCC(=O)NCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H93N5O9S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-46(58)62-38-41(63-47(59)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2)39-64-40-42(50)48(60)54-43(37-55)49(61)52-35-31-27-28-32-45(57)53-36-44(51)56/h41-43,55H,3-40,50H2,1-2H3,(H2,51,56)(H,52,61)(H,53,57)(H,54,60)
• InChIKey: UVVDPKHPCMHOMC-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 229.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	928.38
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 161207710) is [3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

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

The canonical SMILES for [3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CSCC(N)C(=O)NC(CO)C(=O)NCCCCCC(=O)NCC(N)=O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is UVVDPKHPCMHOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H93N5O9S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-46(58)62-38-41(63-47(59)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2)39-64-40-42(50)48(60)54-43(37-55)49(61)52-35-31-27-28-32-45(57)53-36-44(51)56/h41-43,55H,3-40,50H2,1-2H3,(H2,51,56)(H,52,61)(H,53,57)(H,54,60).

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

[3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 928.38 g/mol, XLogP of 8.22, 47 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 161207710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).