(3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid

C37H46N2O6S — CID 68849856

About (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid

(3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid (PubChem CID 68849856) has the molecular formula C37H46N2O6S and a molecular weight of 646.85 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid
• PubChem CID: 68849856
• Molecular Formula: C37H46N2O6S
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.31
• IUPAC Name: (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid
• SMILES: CC(C)[C@@H](NC(=O)CCCNC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O
• InChI: InChI=1S/C37H46N2O6S/c1-27(2)36(32(41)26-35(44)45)39-33(42)22-14-23-38-34(43)25-31(40)21-12-13-24-46-37(28-15-6-3-7-16-28,29-17-8-4-9-18-29)30-19-10-5-11-20-30/h3-12,15-21,27,31-32,36,40-41H,13-14,22-26H2,1-2H3,(H,38,43)(H,39,42)(H,44,45)/t31-,32+,36-/m1/s1
• InChIKey: IBLWKTTXEMALJX-FFTPJAJHSA-N
• XLogP: 5.28
• TPSA: 135.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid?

The IUPAC name of (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid (CID 68849856) is (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid.

What is the SMILES notation for (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid?

The canonical SMILES for (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid is CC(C)[C@@H](NC(=O)CCCNC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O.

What is the InChIKey of (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid?

The InChIKey is IBLWKTTXEMALJX-FFTPJAJHSA-N. The full InChI is InChI=1S/C37H46N2O6S/c1-27(2)36(32(41)26-35(44)45)39-33(42)22-14-23-38-34(43)25-31(40)21-12-13-24-46-37(28-15-6-3-7-16-28,29-17-8-4-9-18-29)30-19-10-5-11-20-30/h3-12,15-21,27,31-32,36,40-41H,13-14,22-26H2,1-2H3,(H,38,43)(H,39,42)(H,44,45)/t31-,32+,36-/m1/s1.

What are the key properties of (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid?

(3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid has a molecular weight of 646.85 g/mol, XLogP of 5.28, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid is sourced from PubChem (CID 68849856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).