(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

C26H28N4O4S — CID 70329803

About (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

(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 (PubChem CID 70329803) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 70329803
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: (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
• SMILES: CC1Nc2ccccc2N1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)c1
• InChI: InChI=1S/C26H28N4O4S/c1-16-28-21-8-4-5-9-22(21)30(16)12-17-10-20(35-15-17)11-27-25(33)23(31)24(32)26(34)29-13-18-6-2-3-7-19(18)14-29/h2-10,15-16,23-24,28,31-32H,11-14H2,1H3,(H,27,33)/t16?,23-,24-/m1/s1
• InChIKey: KYHUKLWXDOYIMC-CWXSLIKZSA-N
• XLogP: 2.41
• TPSA: 105.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1Nc2ccccc2N1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)c1.

What is the InChIKey of (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?

The InChIKey is KYHUKLWXDOYIMC-CWXSLIKZSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-16-28-21-8-4-5-9-22(21)30(16)12-17-10-20(35-15-17)11-27-25(33)23(31)24(32)26(34)29-13-18-6-2-3-7-19(18)14-29/h2-10,15-16,23-24,28,31-32H,11-14H2,1H3,(H,27,33)/t16?,23-,24-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 492.60 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 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-methyl-2,3-dihydrobenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 70329803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).