methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate

C42H60N2O7 — CID 169109743

About methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate

methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate (PubChem CID 169109743) has the molecular formula C42H60N2O7 and a molecular weight of 704.95 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate
• PubChem CID: 169109743
• Molecular Formula: C42H60N2O7
• Molecular Weight: 704.95 g/mol
• Exact Mass: 704.44
• IUPAC Name: methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate
• SMILES: CCCCCc1ccc(-c2ccc(CCC(=O)N[C@@H](CCCCN(CCCc3ccccc3)C[C@H](O)[C@@H](O)[C@H](O)CCO)C(=O)OC)cc2)cc1
• InChI: InChI=1S/C42H60N2O7/c1-3-4-6-12-33-17-22-35(23-18-33)36-24-19-34(20-25-36)21-26-40(48)43-37(42(50)51-2)16-9-10-28-44(29-11-15-32-13-7-5-8-14-32)31-39(47)41(49)38(46)27-30-45/h5,7-8,13-14,17-20,22-25,37-39,41,45-47,49H,3-4,6,9-12,15-16,21,26-31H2,1-2H3,(H,43,48)/t37-,38+,39-,41-/m0/s1
• InChIKey: PLAMAFMPEJFBBJ-WKUWDWPYSA-N
• XLogP: 5.25
• TPSA: 139.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.95
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate?

The IUPAC name of methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate (CID 169109743) is methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate.

What is the SMILES notation for methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate?

The canonical SMILES for methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate is CCCCCc1ccc(-c2ccc(CCC(=O)N[C@@H](CCCCN(CCCc3ccccc3)C[C@H](O)[C@@H](O)[C@H](O)CCO)C(=O)OC)cc2)cc1.

What is the InChIKey of methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate?

The InChIKey is PLAMAFMPEJFBBJ-WKUWDWPYSA-N. The full InChI is InChI=1S/C42H60N2O7/c1-3-4-6-12-33-17-22-35(23-18-33)36-24-19-34(20-25-36)21-26-40(48)43-37(42(50)51-2)16-9-10-28-44(29-11-15-32-13-7-5-8-14-32)31-39(47)41(49)38(46)27-30-45/h5,7-8,13-14,17-20,22-25,37-39,41,45-47,49H,3-4,6,9-12,15-16,21,26-31H2,1-2H3,(H,43,48)/t37-,38+,39-,41-/m0/s1.

What are the key properties of methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate?

methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate has a molecular weight of 704.95 g/mol, XLogP of 5.25, 25 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate is sourced from PubChem (CID 169109743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).