(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide

C50H56N8O8S — CID 143154005

About (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 143154005) has the molecular formula C50H56N8O8S and a molecular weight of 929.11 g/mol. Its IUPAC name is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
• PubChem CID: 143154005
• Molecular Formula: C50H56N8O8S
• Molecular Weight: 929.11 g/mol
• Exact Mass: 928.39
• IUPAC Name: (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
• SMILES: C/C=C(\C=C(/C)Cn1c(C)nc2cc(C3=NN(Cc4csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N5Cc6ccccc6C5)c4)C(C)C3)ccc21)CNC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
• InChI: InChI=1S/C50H56N8O8S/c1-5-32(20-51-47(63)43(59)45(61)49(65)55-24-35-10-6-7-11-36(35)25-55)16-29(2)22-57-31(4)53-41-19-34(14-15-42(41)57)40-17-30(3)58(54-40)23-33-18-39(67-28-33)21-52-48(64)44(60)46(62)50(66)56-26-37-12-8-9-13-38(37)27-56/h5-16,18-19,28,30,43-46,59-62H,17,20-27H2,1-4H3,(H,51,63)(H,52,64)/b29-16+,32-5+/t30?,43-,44-,45-,46-/m1/s1
• InChIKey: GNQMULLZOOKIOB-LPELWIFXSA-N
• XLogP: 3.56
• TPSA: 213.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.11
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?

The IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide (CID 143154005) is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?

The canonical SMILES for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide is C/C=C(\C=C(/C)Cn1c(C)nc2cc(C3=NN(Cc4csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N5Cc6ccccc6C5)c4)C(C)C3)ccc21)CNC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.

What is the InChIKey of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?

The InChIKey is GNQMULLZOOKIOB-LPELWIFXSA-N. The full InChI is InChI=1S/C50H56N8O8S/c1-5-32(20-51-47(63)43(59)45(61)49(65)55-24-35-10-6-7-11-36(35)25-55)16-29(2)22-57-31(4)53-41-19-34(14-15-42(41)57)40-17-30(3)58(54-40)23-33-18-39(67-28-33)21-52-48(64)44(60)46(62)50(66)56-26-37-12-8-9-13-38(37)27-56/h5-16,18-19,28,30,43-46,59-62H,17,20-27H2,1-4H3,(H,51,63)(H,52,64)/b29-16+,32-5+/t30?,43-,44-,45-,46-/m1/s1.

What are the key properties of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 929.11 g/mol, XLogP of 3.56, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[[5-[1-[(2E,4E)-4-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]-2-methylhexa-2,4-dienyl]-2-methylbenzimidazol-5-yl]-3-methyl-3,4-dihydropyrazol-2-yl]methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 143154005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).