[1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium

C50H59N8O8S+ — CID 143155209

About [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium

[1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium (PubChem CID 143155209) has the molecular formula C50H59N8O8S+ and a molecular weight of 932.14 g/mol. Its IUPAC name is [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium.

Molecular Properties

• Compound Name: [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium
• PubChem CID: 143155209
• Molecular Formula: C50H59N8O8S+
• Molecular Weight: 932.14 g/mol
• Exact Mass: 931.42
• IUPAC Name: [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium
• SMILES: C/C=C(\C=C(/C)Cn1c(C)nc2cc(C(=[NH2+])CC(C)NCc3csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N4Cc5ccccc5C4)c3)ccc21)CNC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
• InChI: InChI=1S/C50H58N8O8S/c1-5-32(20-53-47(63)43(59)45(61)49(65)56-24-35-10-6-7-11-36(35)25-56)16-29(2)23-58-31(4)55-41-19-34(14-15-42(41)58)40(51)17-30(3)52-21-33-18-39(67-28-33)22-54-48(64)44(60)46(62)50(66)57-26-37-12-8-9-13-38(37)27-57/h5-16,18-19,28,30,43-46,51-52,59-62H,17,20-27H2,1-4H3,(H,53,63)(H,54,64)/p+1/b29-16+,32-5+,51-40?/t30?,43-,44-,45-,46-/m1/s1
• InChIKey: GRJJFKRZEFOWAB-ONLIASHWSA-O
• XLogP: 1.68
• TPSA: 235.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.14
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium?

The IUPAC name of [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium (CID 143155209) is [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium.

What is the SMILES notation for [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium?

The canonical SMILES for [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium is C/C=C(\C=C(/C)Cn1c(C)nc2cc(C(=[NH2+])CC(C)NCc3csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N4Cc5ccccc5C4)c3)ccc21)CNC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.

What is the InChIKey of [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium?

The InChIKey is GRJJFKRZEFOWAB-ONLIASHWSA-O. The full InChI is InChI=1S/C50H58N8O8S/c1-5-32(20-53-47(63)43(59)45(61)49(65)56-24-35-10-6-7-11-36(35)25-56)16-29(2)23-58-31(4)55-41-19-34(14-15-42(41)58)40(51)17-30(3)52-21-33-18-39(67-28-33)22-54-48(64)44(60)46(62)50(66)57-26-37-12-8-9-13-38(37)27-57/h5-16,18-19,28,30,43-46,51-52,59-62H,17,20-27H2,1-4H3,(H,53,63)(H,54,64)/p+1/b29-16+,32-5+,51-40?/t30?,43-,44-,45-,46-/m1/s1.

What are the key properties of [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium?

[1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium has a molecular weight of 932.14 g/mol, XLogP of 1.68, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[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-[[5-[[[(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]thiophen-3-yl]methylamino]butylidene]azanium is sourced from PubChem (CID 143155209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).