(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

C27H30N4O4S — CID 143154160

About (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

(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 (PubChem CID 143154160) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 143154160
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: (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
• SMILES: Cc1nc2ccccc2n1CC1=CSC(C)(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)C1
• InChI: InChI=1S/C27H30N4O4S/c1-17-29-21-9-5-6-10-22(21)31(17)12-18-11-27(2,36-15-18)16-28-25(34)23(32)24(33)26(35)30-13-19-7-3-4-8-20(19)14-30/h3-10,15,23-24,32-33H,11-14,16H2,1-2H3,(H,28,34)/t23-,24-,27?/m1/s1
• InChIKey: GCSUCLWJFYJYKF-OPMJYIBYSA-N
• XLogP: 2.50
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
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-[[2-methyl-4-[(2-methylbenzimidazol-1-yl)methyl]-3H-thiophen-2-yl]methyl]-4-oxobutanamide?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1nc2ccccc2n1CC1=CSC(C)(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-[[2-methyl-4-[(2-methylbenzimidazol-1-yl)methyl]-3H-thiophen-2-yl]methyl]-4-oxobutanamide?

The InChIKey is GCSUCLWJFYJYKF-OPMJYIBYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-17-29-21-9-5-6-10-22(21)31(17)12-18-11-27(2,36-15-18)16-28-25(34)23(32)24(33)26(35)30-13-19-7-3-4-8-20(19)14-30/h3-10,15,23-24,32-33H,11-14,16H2,1-2H3,(H,28,34)/t23-,24-,27?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 506.63 g/mol, XLogP of 2.50, 7 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-[[2-methyl-4-[(2-methylbenzimidazol-1-yl)methyl]-3H-thiophen-2-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 143154160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).