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

C45H47N3O7S — CID 6674326

IUPAC4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESNc1ccccc1NC(=O)CCCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccc(C(=O)O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C45H47N3O7S/c46-39-10-6-7-11-40(39)48-43(51)13-3-1-2-12-42(50)47-27-35-8-4-5-9-38(35)31-18-20-34(21-19-31)45-54-36(29-56-37-24-22-33(23-25-37)44(52)53)26-41(55-45)32-16-14-30(28-49)15-17-32/h4-11,14-25,36,41,45,49H,1-3,12-13,26-29,46H2,(H,47,50)(H,48,51)(H,52,53)/t36-,41+,45+/m1/s1
InChIKeyWWXZJJUNQNZUQA-NMQJZIIFSA-N
MW773.95 g/mol
LogP8.67
Rot. Bonds17

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

4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6674326) has the molecular formula C45H47N3O7S and a molecular weight of 773.95 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6674326
Molecular FormulaC45H47N3O7S
Molecular Weight773.95 g/mol
Exact Mass773.31
IUPAC Name4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESNc1ccccc1NC(=O)CCCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccc(C(=O)O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C45H47N3O7S/c46-39-10-6-7-11-40(39)48-43(51)13-3-1-2-12-42(50)47-27-35-8-4-5-9-38(35)31-18-20-34(21-19-31)45-54-36(29-56-37-24-22-33(23-25-37)44(52)53)26-41(55-45)32-16-14-30(28-49)15-17-32/h4-11,14-25,36,41,45,49H,1-3,12-13,26-29,46H2,(H,47,50)(H,48,51)(H,52,53)/t36-,41+,45+/m1/s1
InChIKeyWWXZJJUNQNZUQA-NMQJZIIFSA-N
XLogP8.67
TPSA160.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.95
LogP ≤ 58.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6672811
N-[[2-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)octanediamide
CID 5015108
N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide
CID 6678352
N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-(2-aminophenyl)pentanediamide
CID 6674752
4-[[(2R,4R,6S)-2-[4-[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6674290
2-[[(2S,4S,6R)-2-[4-[2-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677848
N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6672955
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
N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
CID 6676387
N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
CID 6673606
N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
CID 3670118
N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6677203

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6674326) is 4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]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-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccc(C(=O)O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is WWXZJJUNQNZUQA-NMQJZIIFSA-N. The full InChI is InChI=1S/C45H47N3O7S/c46-39-10-6-7-11-40(39)48-43(51)13-3-1-2-12-42(50)47-27-35-8-4-5-9-38(35)31-18-20-34(21-19-31)45-54-36(29-56-37-24-22-33(23-25-37)44(52)53)26-41(55-45)32-16-14-30(28-49)15-17-32/h4-11,14-25,36,41,45,49H,1-3,12-13,26-29,46H2,(H,47,50)(H,48,51)(H,52,53)/t36-,41+,45+/m1/s1.
What are the key properties of 4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 773.95 g/mol, XLogP of 8.67, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4R,6S)-2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6674326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).