4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid

C35H36N2O5 — CID 54179350

IUPAC4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid
SMILESO=Cc1ccc(CN2CN(Cc3ccc(C(=O)O)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C35H36N2O5/c38-23-29-13-11-27(12-14-29)21-36-24-37(22-28-15-17-30(18-16-28)35(41)42)32(20-26-9-5-2-6-10-26)34(40)33(39)31(36)19-25-7-3-1-4-8-25/h1-18,23,31-34,39-40H,19-22,24H2,(H,41,42)/t31-,32-,33+,34+/m1/s1
InChIKeyPARZTXHYKQENSJ-WZJLIZBTSA-N
MW564.68 g/mol
LogP4.42
Rot. Bonds10

About 4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid

4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid (PubChem CID 54179350) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid
PubChem CID54179350
Molecular FormulaC35H36N2O5
Molecular Weight564.68 g/mol
Exact Mass564.26
IUPAC Name4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid
SMILESO=Cc1ccc(CN2CN(Cc3ccc(C(=O)O)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C35H36N2O5/c38-23-29-13-11-27(12-14-29)21-36-24-37(22-28-15-17-30(18-16-28)35(41)42)32(20-26-9-5-2-6-10-26)34(40)33(39)31(36)19-25-7-3-1-4-8-25/h1-18,23,31-34,39-40H,19-22,24H2,(H,41,42)/t31-,32-,33+,34+/m1/s1
InChIKeyPARZTXHYKQENSJ-WZJLIZBTSA-N
XLogP4.42
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid
CID 174842373
4-[[(2S)-2-benzylpiperazin-1-yl]methyl]benzoic acid
CID 45072762
4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414062
azanium 4-formylbenzoic acid
CID 21271797
4-[(4-formylphenyl)sulfanylmethyl]benzoic acid
CID 113384661
4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid
CID 94846815
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
4-formylbenzoic acid;methoxymethane
CID 145138975
4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol
CID 90944438

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid (CID 54179350) is 4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid is O=Cc1ccc(CN2CN(Cc3ccc(C(=O)O)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of 4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid?
The InChIKey is PARZTXHYKQENSJ-WZJLIZBTSA-N. The full InChI is InChI=1S/C35H36N2O5/c38-23-29-13-11-27(12-14-29)21-36-24-37(22-28-15-17-30(18-16-28)35(41)42)32(20-26-9-5-2-6-10-26)34(40)33(39)31(36)19-25-7-3-1-4-8-25/h1-18,23,31-34,39-40H,19-22,24H2,(H,41,42)/t31-,32-,33+,34+/m1/s1.
What are the key properties of 4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid?
4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid has a molecular weight of 564.68 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 54179350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).