(2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide

C26H26N4O4S — CID 70330722

IUPAC(2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide
SMILESCc1nc2ccccc2n1Cc1cc(CNC(=O)[C@H](O)C(O)C(=O)N2Cc3ccccc3C2)cs1
InChIInChI=1S/C26H26N4O4S/c1-16-28-21-8-4-5-9-22(21)30(16)14-20-10-17(15-35-20)11-27-25(33)23(31)24(32)26(34)29-12-18-6-2-3-7-19(18)13-29/h2-10,15,23-24,31-32H,11-14H2,1H3,(H,27,33)/t23-,24?/m1/s1
InChIKeyZYLFBDQBDSBNJN-MIHMCVIASA-N
MW490.59 g/mol
LogP2.33
Rot. Bonds7

About (2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide

(2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide (PubChem CID 70330722) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is (2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide
PubChem CID70330722
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name(2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide
SMILESCc1nc2ccccc2n1Cc1cc(CNC(=O)[C@H](O)C(O)C(=O)N2Cc3ccccc3C2)cs1
InChIInChI=1S/C26H26N4O4S/c1-16-28-21-8-4-5-9-22(21)30(16)14-20-10-17(15-35-20)11-27-25(33)23(31)24(32)26(34)29-12-18-6-2-3-7-19(18)13-29/h2-10,15,23-24,31-32H,11-14H2,1H3,(H,27,33)/t23-,24?/m1/s1
InChIKeyZYLFBDQBDSBNJN-MIHMCVIASA-N
XLogP2.33
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(2S,3R)-3-acetyloxy-4-(1,3-dihydroisoindol-2-yl)-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methylamino]-1,4-dioxobutan-2-yl] acetate
CID 58922987
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[2-methyl-4-[(2-methylbenzimidazol-1-yl)methyl]-3H-thiophen-2-yl]methyl]-4-oxobutanamide
CID 143154160
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 58751817
4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazole-2-carbohydrazide
CID 63577924
(2R)-2-[[2-methyl-6-[(2-methylbenzimidazol-1-yl)methyl]pyrimidin-4-yl]amino]-1-piperidin-1-ylpropan-1-one
CID 92612508
2-methyl-1-[[2-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
CID 154733183
(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-N-[[5-[(5-chloro-2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide
CID 160532725
5-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazole
CID 112644464
(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
2-(2-methylbenzimidazol-1-yl)ethane-1,1-diol
CID 134100901
(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-(2-methylbenzimidazol-1-yl)phenyl]methyl]-4-oxobutanamide
CID 54584511
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide?
The IUPAC name of (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) is (2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for (2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide?
The canonical SMILES for (2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide is Cc1nc2ccccc2n1Cc1cc(CNC(=O)[C@H](O)C(O)C(=O)N2Cc3ccccc3C2)cs1.
What is the InChIKey of (2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide?
The InChIKey is ZYLFBDQBDSBNJN-MIHMCVIASA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-16-28-21-8-4-5-9-22(21)30(16)14-20-10-17(15-35-20)11-27-25(33)23(31)24(32)26(34)29-12-18-6-2-3-7-19(18)13-29/h2-10,15,23-24,31-32H,11-14H2,1H3,(H,27,33)/t23-,24?/m1/s1.
What are the key properties of (2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide?
(2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide has a molecular weight of 490.59 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 70330722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).