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

C39H41NO8S — CID 6677912

IUPAC4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)CCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C39H41NO8S/c41-24-26-9-11-29(12-10-26)35-22-33(25-49-34-19-17-30(18-20-34)38(45)46)47-39(48-35)31-15-13-28(14-16-31)32-6-4-5-27(21-32)23-40-36(42)7-2-1-3-8-37(43)44/h4-6,9-21,33,35,39,41H,1-3,7-8,22-25H2,(H,40,42)(H,43,44)(H,45,46)/t33-,35+,39+/m0/s1
InChIKeyKPUHNQBFWPBJRP-FTMWVPAESA-N
MW683.82 g/mol
LogP7.53
Rot. Bonds16

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

4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6677912) has the molecular formula C39H41NO8S and a molecular weight of 683.82 g/mol. Its IUPAC name is 4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6677912
Molecular FormulaC39H41NO8S
Molecular Weight683.82 g/mol
Exact Mass683.26
IUPAC Name4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)CCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C39H41NO8S/c41-24-26-9-11-29(12-10-26)35-22-33(25-49-34-19-17-30(18-20-34)38(45)46)47-39(48-35)31-15-13-28(14-16-31)32-6-4-5-27(21-32)23-40-36(42)7-2-1-3-8-37(43)44/h4-6,9-21,33,35,39,41H,1-3,7-8,22-25H2,(H,40,42)(H,43,44)(H,45,46)/t33-,35+,39+/m0/s1
InChIKeyKPUHNQBFWPBJRP-FTMWVPAESA-N
XLogP7.53
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.82
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4240201
4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6674339
4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4051125
4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696151
4-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6674297
4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677934
5-[[3-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6674738
2-[[(2S,4S,6R)-2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677843
N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6676398
4-[[(2S,4S,6R)-2-[4-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696147
7-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6676544
5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6672818

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6677912) is 4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[(2S,4S,6R)-2-[4-[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(-c2ccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.
What is the InChIKey of 4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is KPUHNQBFWPBJRP-FTMWVPAESA-N. The full InChI is InChI=1S/C39H41NO8S/c41-24-26-9-11-29(12-10-26)35-22-33(25-49-34-19-17-30(18-20-34)38(45)46)47-39(48-35)31-15-13-28(14-16-31)32-6-4-5-27(21-32)23-40-36(42)7-2-1-3-8-37(43)44/h4-6,9-21,33,35,39,41H,1-3,7-8,22-25H2,(H,40,42)(H,43,44)(H,45,46)/t33-,35+,39+/m0/s1.
What are the key properties of 4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[(2S,4S,6R)-2-[4-[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 4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6677912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).