[(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide

C48H56N9O6- — CID 156732368

About [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide

[(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide (PubChem CID 156732368) has the molecular formula C48H56N9O6- and a molecular weight of 855.03 g/mol. Its IUPAC name is [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide.

Molecular Properties

• Compound Name: [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide
• PubChem CID: 156732368
• Molecular Formula: C48H56N9O6-
• Molecular Weight: 855.03 g/mol
• Exact Mass: 854.44
• IUPAC Name: [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide
• SMILES: Cc1ccccc1/C(N)=C/C(=C(/[NH-])N)N1CC2CCC(C1)N2c1cccc(CN2CCC(C(=O)N3CCC(Oc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1
• InChI: InChI=1S/C48H57N9O6/c1-29-5-2-3-8-37(29)40(49)25-42(44(50)51)55-27-33-9-10-34(28-55)56(33)32-7-4-6-30(23-32)26-53-19-15-31(16-20-53)46(60)54-21-17-35(18-22-54)63-36-11-12-38-39(24-36)48(62)57(47(38)61)41-13-14-43(58)52-45(41)59/h2-8,11-12,23-25,31,33-35,41H,9-10,13-22,26-28H2,1H3,(H7,49,50,51,52,58,59,61,62)/p-1
• InChIKey: MQYNZNPHIWSZLW-UHFFFAOYSA-M
• XLogP: 4.51
• TPSA: 198.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.03
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide?

The IUPAC name of [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide (CID 156732368) is [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide.

What is the SMILES notation for [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide?

The canonical SMILES for [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide is Cc1ccccc1/C(N)=C/C(=C(/[NH-])N)N1CC2CCC(C1)N2c1cccc(CN2CCC(C(=O)N3CCC(Oc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1.

What is the InChIKey of [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide?

The InChIKey is MQYNZNPHIWSZLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H57N9O6/c1-29-5-2-3-8-37(29)40(49)25-42(44(50)51)55-27-33-9-10-34(28-55)56(33)32-7-4-6-30(23-32)26-53-19-15-31(16-20-53)46(60)54-21-17-35(18-22-54)63-36-11-12-38-39(24-36)48(62)57(47(38)61)41-13-14-43(58)52-45(41)59/h2-8,11-12,23-25,31,33-35,41H,9-10,13-22,26-28H2,1H3,(H7,49,50,51,52,58,59,61,62)/p-1.

What are the key properties of [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide?

[(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide has a molecular weight of 855.03 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3Z)-1,4-diamino-2-[8-[3-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-methylphenyl)buta-1,3-dienyl]azanide is sourced from PubChem (CID 156732368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).