[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate

C28H42N2O6S — CID 6606034

About [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate

[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate (PubChem CID 6606034) has the molecular formula C28H42N2O6S and a molecular weight of 534.72 g/mol. Its IUPAC name is [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate.

Molecular Properties

• Compound Name: [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate
• PubChem CID: 6606034
• Molecular Formula: C28H42N2O6S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.28
• IUPAC Name: [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate
• SMILES: C=CCCCCC(=O)OC[C@H](CSCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)NCCOCCO
• InChI: InChI=1S/C28H42N2O6S/c1-3-5-6-10-14-27(33)36-20-25(22-37-21-23-12-8-7-9-13-23)30-28(34)24(11-4-2)19-26(32)29-15-17-35-18-16-31/h3-4,7-9,12-13,24-25,31H,1-2,5-6,10-11,14-22H2,(H,29,32)(H,30,34)/t24-,25-/m1/s1
• InChIKey: LGYDWKUMKLZHPE-JWQCQUIFSA-N
• XLogP: 3.40
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate?

The IUPAC name of [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate (CID 6606034) is [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate.

What is the SMILES notation for [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate?

The canonical SMILES for [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate is C=CCCCCC(=O)OC[C@H](CSCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)NCCOCCO.

What is the InChIKey of [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate?

The InChIKey is LGYDWKUMKLZHPE-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H42N2O6S/c1-3-5-6-10-14-27(33)36-20-25(22-37-21-23-12-8-7-9-13-23)30-28(34)24(11-4-2)19-26(32)29-15-17-35-18-16-31/h3-4,7-9,12-13,24-25,31H,1-2,5-6,10-11,14-22H2,(H,29,32)(H,30,34)/t24-,25-/m1/s1.

What are the key properties of [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate?

[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate has a molecular weight of 534.72 g/mol, XLogP of 3.40, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] hept-6-enoate is sourced from PubChem (CID 6606034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).