(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide

C24H27N3O6 — CID 70931033

IUPAC(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide
SMILESCOc1ccccc1CC1COC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)=N1
InChIInChI=1S/C24H27N3O6/c1-32-19-9-5-4-6-15(19)10-18-14-33-20(26-18)11-25-23(30)21(28)22(29)24(31)27-12-16-7-2-3-8-17(16)13-27/h2-9,18,21-22,28-29H,10-14H2,1H3,(H,25,30)/t18?,21-,22-/m1/s1
InChIKeyDGIMZUWLDWLLLA-IPKCRJEZSA-N
MW453.50 g/mol
LogP0.42
Rot. Bonds8

About (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide (PubChem CID 70931033) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide
PubChem CID70931033
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide
SMILESCOc1ccccc1CC1COC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)=N1
InChIInChI=1S/C24H27N3O6/c1-32-19-9-5-4-6-15(19)10-18-14-33-20(26-18)11-25-23(30)21(28)22(29)24(31)27-12-16-7-2-3-8-17(16)13-27/h2-9,18,21-22,28-29H,10-14H2,1H3,(H,25,30)/t18?,21-,22-/m1/s1
InChIKeyDGIMZUWLDWLLLA-IPKCRJEZSA-N
XLogP0.42
TPSA120.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide with MolForge

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Related Compounds

2-[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
CID 115062123
(2R,3R)-N-[(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-2,3-dihydroxy-N'-methyl-N'-(2-phenylethyl)butanediamide
CID 70931063
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 70329867
(2R,3R)-N-[[2-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
CID 70930997
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1-phenylsulfanylpiperidin-4-yl)methyl]butanamide
CID 143153804
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9248409
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946846
(2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide
CID 70330722
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 70329054
(2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
CID 70329597
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methyl-2,3-dihydrobenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 70329803
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000050

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide?
The IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide (CID 70931033) is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide?
The canonical SMILES for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide is COc1ccccc1CC1COC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)=N1.
What is the InChIKey of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide?
The InChIKey is DGIMZUWLDWLLLA-IPKCRJEZSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-32-19-9-5-4-6-15(19)10-18-14-33-20(26-18)11-25-23(30)21(28)22(29)24(31)27-12-16-7-2-3-8-17(16)13-27/h2-9,18,21-22,28-29H,10-14H2,1H3,(H,25,30)/t18?,21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide?
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide has a molecular weight of 453.50 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 70931033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).