(4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide

C39H57N5O7 — CID 155189962

About (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide

(4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide (PubChem CID 155189962) has the molecular formula C39H57N5O7 and a molecular weight of 707.91 g/mol. Its IUPAC name is (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide.

Molecular Properties

• Compound Name: (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide
• PubChem CID: 155189962
• Molecular Formula: C39H57N5O7
• Molecular Weight: 707.91 g/mol
• Exact Mass: 707.43
• IUPAC Name: (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide
• SMILES: C[C@@H](OCc1ccc(CCCOCCCCCCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@@H](N)CCC(N)=O
• InChI: InChI=1S/C39H57N5O7/c1-28(32(40)17-20-36(41)45)51-27-31-14-12-29(13-15-31)10-8-24-49-22-6-4-3-5-7-23-50-25-9-11-30-16-18-33-35(26-30)43(2)39(48)44(33)34-19-21-37(46)42-38(34)47/h12-16,18,26,28,32,34H,3-11,17,19-25,27,40H2,1-2H3,(H2,41,45)(H,42,46,47)/t28-,32+,34?/m1/s1
• InChIKey: LCFWMOROLYVYPM-QBBITNQRSA-N
• XLogP: 4.36
• TPSA: 169.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.91
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide?

The IUPAC name of (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide (CID 155189962) is (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide.

What is the SMILES notation for (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide?

The canonical SMILES for (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide is C[C@@H](OCc1ccc(CCCOCCCCCCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@@H](N)CCC(N)=O.

What is the InChIKey of (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide?

The InChIKey is LCFWMOROLYVYPM-QBBITNQRSA-N. The full InChI is InChI=1S/C39H57N5O7/c1-28(32(40)17-20-36(41)45)51-27-31-14-12-29(13-15-31)10-8-24-49-22-6-4-3-5-7-23-50-25-9-11-30-16-18-33-35(26-30)43(2)39(48)44(33)34-19-21-37(46)42-38(34)47/h12-16,18,26,28,32,34H,3-11,17,19-25,27,40H2,1-2H3,(H2,41,45)(H,42,46,47)/t28-,32+,34?/m1/s1.

What are the key properties of (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide?

(4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide has a molecular weight of 707.91 g/mol, XLogP of 4.36, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-amino-5-[[4-[3-[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]heptoxy]propyl]phenyl]methoxy]hexanamide is sourced from PubChem (CID 155189962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).