4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C33H37NO8S — CID 6674279

About 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6674279) has the molecular formula C33H37NO8S and a molecular weight of 607.73 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6674279
• Molecular Formula: C33H37NO8S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.22
• IUPAC Name: 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)CCCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3ccc(C(=O)O)cc3)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C33H37NO8S/c35-20-22-10-12-23(13-11-22)29-19-27(21-43-28-16-14-24(15-17-28)32(39)40)41-33(42-29)25-6-5-7-26(18-25)34-30(36)8-3-1-2-4-9-31(37)38/h5-7,10-18,27,29,33,35H,1-4,8-9,19-21H2,(H,34,36)(H,37,38)(H,39,40)/t27-,29+,33+/m1/s1
• InChIKey: NRSZOUXJRVJGOW-ZFQPXVTNSA-N
• XLogP: 6.58
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6674279) is 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)CCCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3ccc(C(=O)O)cc3)C[C@@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is NRSZOUXJRVJGOW-ZFQPXVTNSA-N. The full InChI is InChI=1S/C33H37NO8S/c35-20-22-10-12-23(13-11-22)29-19-27(21-43-28-16-14-24(15-17-28)32(39)40)41-33(42-29)25-6-5-7-26(18-25)34-30(36)8-3-1-2-4-9-31(37)38/h5-7,10-18,27,29,33,35H,1-4,8-9,19-21H2,(H,34,36)(H,37,38)(H,39,40)/t27-,29+,33+/m1/s1.

What are the key properties of 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 607.73 g/mol, XLogP of 6.58, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,6S)-2-[3-(7-carboxyheptanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6674279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).