tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate

C39H53N5O9 — CID 155707236

About tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate

tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate (PubChem CID 155707236) has the molecular formula C39H53N5O9 and a molecular weight of 735.88 g/mol. Its IUPAC name is tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate
• PubChem CID: 155707236
• Molecular Formula: C39H53N5O9
• Molecular Weight: 735.88 g/mol
• Exact Mass: 735.38
• IUPAC Name: tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate
• SMILES: C[C@@H](OCc1ccc(CCCOCCOCCCc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)/C(=C/CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H53N5O9/c1-26(30(17-19-33(40)45)41-37(48)53-39(2,3)4)52-25-28-15-13-27(14-16-28)9-7-21-50-23-24-51-22-8-11-29-10-6-12-31-35(29)43(5)38(49)44(31)32-18-20-34(46)42-36(32)47/h6,10,12-17,26,32H,7-9,11,18-25H2,1-5H3,(H2,40,45)(H,41,48)(H,42,46,47)/b30-17-/t26-,32?/m1/s1
• InChIKey: LYUKBTGDEQFBHA-XWBKANJHSA-N
• XLogP: 4.11
• TPSA: 182.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.88
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate (CID 155707236) is tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate is C[C@@H](OCc1ccc(CCCOCCOCCCc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)/C(=C/CC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate?

The InChIKey is LYUKBTGDEQFBHA-XWBKANJHSA-N. The full InChI is InChI=1S/C39H53N5O9/c1-26(30(17-19-33(40)45)41-37(48)53-39(2,3)4)52-25-28-15-13-27(14-16-28)9-7-21-50-23-24-51-22-8-11-29-10-6-12-31-35(29)43(5)38(49)44(31)32-18-20-34(46)42-36(32)47/h6,10,12-17,26,32H,7-9,11,18-25H2,1-5H3,(H2,40,45)(H,41,48)(H,42,46,47)/b30-17-/t26-,32?/m1/s1.

What are the key properties of tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate?

tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate has a molecular weight of 735.88 g/mol, XLogP of 4.11, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z,2R)-6-amino-2-[[4-[3-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohex-3-en-3-yl]carbamate is sourced from PubChem (CID 155707236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).