tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate

C40H49N5O9 — CID 155189432

About tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (PubChem CID 155189432) has the molecular formula C40H49N5O9 and a molecular weight of 743.86 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
• PubChem CID: 155189432
• Molecular Formula: C40H49N5O9
• Molecular Weight: 743.86 g/mol
• Exact Mass: 743.35
• IUPAC Name: tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
• SMILES: C[C@@H](OCc1ccc(C#CCOCCCOCC#Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H49N5O9/c1-27(31(16-19-35(41)46)42-38(49)54-40(2,3)4)53-26-30-13-11-28(12-14-30)9-6-21-51-23-8-24-52-22-7-10-29-15-17-32-34(25-29)44(5)39(50)45(32)33-18-20-36(47)43-37(33)48/h11-15,17,25,27,31,33H,8,16,18-24,26H2,1-5H3,(H2,41,46)(H,42,49)(H,43,47,48)/t27-,31+,33?/m1/s1
• InChIKey: TYYZDKBCRZZUHW-RUYDXJSUSA-N
• XLogP: 3.21
• TPSA: 182.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.86
LogP ≤ 5	3.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (CID 155189432) is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate is C[C@@H](OCc1ccc(C#CCOCCCOCC#Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The InChIKey is TYYZDKBCRZZUHW-RUYDXJSUSA-N. The full InChI is InChI=1S/C40H49N5O9/c1-27(31(16-19-35(41)46)42-38(49)54-40(2,3)4)53-26-30-13-11-28(12-14-30)9-6-21-51-23-8-24-52-22-7-10-29-15-17-32-34(25-29)44(5)39(50)45(32)33-18-20-36(47)43-37(33)48/h11-15,17,25,27,31,33H,8,16,18-24,26H2,1-5H3,(H2,41,46)(H,42,49)(H,43,47,48)/t27-,31+,33?/m1/s1.

What are the key properties of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate has a molecular weight of 743.86 g/mol, XLogP of 3.21, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]propoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate is sourced from PubChem (CID 155189432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).