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

C40H43NO8S — CID 6674339

IUPAC4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)CCCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccc(C(=O)O)cc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C40H43NO8S/c42-25-27-13-15-29(16-14-27)36-23-34(26-50-35-19-17-30(18-20-35)39(46)47)48-40(49-36)33-10-6-9-32(22-33)31-8-5-7-28(21-31)24-41-37(43)11-3-1-2-4-12-38(44)45/h5-10,13-22,34,36,40,42H,1-4,11-12,23-26H2,(H,41,43)(H,44,45)(H,46,47)/t34-,36+,40+/m1/s1
InChIKeyMKOOMOSWGKTEOO-XERVTFIWSA-N
MW697.85 g/mol
LogP7.92
Rot. Bonds17

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

4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6674339) has the molecular formula C40H43NO8S and a molecular weight of 697.85 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6674339
Molecular FormulaC40H43NO8S
Molecular Weight697.85 g/mol
Exact Mass697.27
IUPAC Name4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)CCCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccc(C(=O)O)cc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C40H43NO8S/c42-25-27-13-15-29(16-14-27)36-23-34(26-50-35-19-17-30(18-20-35)39(46)47)48-40(49-36)33-10-6-9-32(22-33)31-8-5-7-28(21-31)24-41-37(43)11-3-1-2-4-12-38(44)45/h5-10,13-22,34,36,40,42H,1-4,11-12,23-26H2,(H,41,43)(H,44,45)(H,46,47)/t34-,36+,40+/m1/s1
InChIKeyMKOOMOSWGKTEOO-XERVTFIWSA-N
XLogP7.92
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.85
LogP ≤ 57.92
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-[[(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
4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4240201
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-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6672818
8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 4994397
4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4051125
6-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6674765
4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677941
5-[[3-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6678362
4-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6674297
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 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) is 4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]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-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)CCCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccc(C(=O)O)cc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of 4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is MKOOMOSWGKTEOO-XERVTFIWSA-N. The full InChI is InChI=1S/C40H43NO8S/c42-25-27-13-15-29(16-14-27)36-23-34(26-50-35-19-17-30(18-20-35)39(46)47)48-40(49-36)33-10-6-9-32(22-33)31-8-5-7-28(21-31)24-41-37(43)11-3-1-2-4-12-38(44)45/h5-10,13-22,34,36,40,42H,1-4,11-12,23-26H2,(H,41,43)(H,44,45)(H,46,47)/t34-,36+,40+/m1/s1.
What are the key properties of 4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 697.85 g/mol, XLogP of 7.92, 17 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-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6674339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).