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

C39H41NO8S — CID 6674264

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

2-[[(2R,4R,6S)-2-[3-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6674264) has the molecular formula C39H41NO8S and a molecular weight of 683.82 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-[3-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-2-[3-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6674264
• Molecular Formula: C39H41NO8S
• Molecular Weight: 683.82 g/mol
• Exact Mass: 683.26
• IUPAC Name: 2-[[(2R,4R,6S)-2-[3-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)CCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccccc4C(=O)O)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C39H41NO8S/c41-24-26-16-18-28(19-17-26)34-22-32(25-49-35-13-5-4-12-33(35)38(45)46)47-39(48-34)31-11-7-10-30(21-31)29-9-6-8-27(20-29)23-40-36(42)14-2-1-3-15-37(43)44/h4-13,16-21,32,34,39,41H,1-3,14-15,22-25H2,(H,40,42)(H,43,44)(H,45,46)/t32-,34+,39+/m1/s1
• InChIKey: YYUNNPPEXVOMRM-YRGNFWKISA-N
• XLogP: 7.53
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.82
LogP ≤ 5	7.53
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 2-[[(2R,4R,6S)-2-[3-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[(2R,4R,6S)-2-[3-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6674264) is 2-[[(2R,4R,6S)-2-[3-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 2-[[(2R,4R,6S)-2-[3-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)CCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccccc4C(=O)O)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is YYUNNPPEXVOMRM-YRGNFWKISA-N. The full InChI is InChI=1S/C39H41NO8S/c41-24-26-16-18-28(19-17-26)34-22-32(25-49-35-13-5-4-12-33(35)38(45)46)47-39(48-34)31-11-7-10-30(21-31)29-9-6-8-27(20-29)23-40-36(42)14-2-1-3-15-37(43)44/h4-13,16-21,32,34,39,41H,1-3,14-15,22-25H2,(H,40,42)(H,43,44)(H,45,46)/t32-,34+,39+/m1/s1.

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

2-[[(2R,4R,6S)-2-[3-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 683.82 g/mol, XLogP of 7.53, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-2-[3-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6674264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).