3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid

C41H40N2O6 — CID 142824562

IUPAC3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)N(Cc3ccc(OCc4ccccc4)cc3)C(Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C41H40N2O6/c44-38-36(24-29-11-4-1-5-12-29)42(26-31-19-21-35(22-20-31)49-28-32-15-8-3-9-16-32)41(48)43(27-33-17-10-18-34(23-33)40(46)47)37(39(38)45)25-30-13-6-2-7-14-30/h1-23,36-39,44-45H,24-28H2,(H,46,47)/t36?,37-,38+,39+/m1/s1
InChIKeyLQTRONGSULFMSA-CLYCCFDPSA-N
MW656.78 g/mol
LogP6.35
Rot. Bonds12

About 3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid

3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid (PubChem CID 142824562) has the molecular formula C41H40N2O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is 3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid
PubChem CID142824562
Molecular FormulaC41H40N2O6
Molecular Weight656.78 g/mol
Exact Mass656.29
IUPAC Name3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)N(Cc3ccc(OCc4ccccc4)cc3)C(Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C41H40N2O6/c44-38-36(24-29-11-4-1-5-12-29)42(26-31-19-21-35(22-20-31)49-28-32-15-8-3-9-16-32)41(48)43(27-33-17-10-18-34(23-33)40(46)47)37(39(38)45)25-30-13-6-2-7-14-30/h1-23,36-39,44-45H,24-28H2,(H,46,47)/t36?,37-,38+,39+/m1/s1
InChIKeyLQTRONGSULFMSA-CLYCCFDPSA-N
XLogP6.35
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
CID 16729970
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
CID 10629549
3-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]benzoic acid
CID 70930697
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide
CID 102317126
ethyl (2S)-2-[[phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphoryl]amino]propanoate
CID 59132384
3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid
CID 58156785
4-phenylmethoxybenzoic acid
CID 68896574
(3aS,4R,8R,8aS)-2,2-dimethyl-8-[(4-methylphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5,7-bis[(4-phenylmethoxyphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 71171651
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one
CID 54422868
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid (CID 142824562) is 3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)N(Cc3ccc(OCc4ccccc4)cc3)C(Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1.
What is the InChIKey of 3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid?
The InChIKey is LQTRONGSULFMSA-CLYCCFDPSA-N. The full InChI is InChI=1S/C41H40N2O6/c44-38-36(24-29-11-4-1-5-12-29)42(26-31-19-21-35(22-20-31)49-28-32-15-8-3-9-16-32)41(48)43(27-33-17-10-18-34(23-33)40(46)47)37(39(38)45)25-30-13-6-2-7-14-30/h1-23,36-39,44-45H,24-28H2,(H,46,47)/t36?,37-,38+,39+/m1/s1.
What are the key properties of 3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid?
3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid has a molecular weight of 656.78 g/mol, XLogP of 6.35, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 142824562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).