tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate

C45H59N5O9 — CID 155189342

About tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (PubChem CID 155189342) has the molecular formula C45H59N5O9 and a molecular weight of 813.99 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
• PubChem CID: 155189342
• Molecular Formula: C45H59N5O9
• Molecular Weight: 813.99 g/mol
• Exact Mass: 813.43
• IUPAC Name: tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
• SMILES: C[C@@H](OCc1ccc(C#CCOCCCCCCCCOCC#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/C45H59N5O9/c1-32(36(21-24-40(46)51)47-43(54)59-45(2,3)4)58-31-35-18-16-33(17-19-35)14-12-28-56-26-10-8-6-7-9-11-27-57-29-13-15-34-20-22-37-39(30-34)49(5)44(55)50(37)38-23-25-41(52)48-42(38)53/h16-20,22,30,32,36,38H,6-11,21,23-29,31H2,1-5H3,(H2,46,51)(H,47,54)(H,48,52,53)/t32-,36+,38?/m1/s1
• InChIKey: JCNLLNMAZYPHFJ-YAUBCJFYSA-N
• XLogP: 5.16
• TPSA: 182.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.99
LogP ≤ 5	5.16
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-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (CID 155189342) is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]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-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate is C[C@@H](OCc1ccc(C#CCOCCCCCCCCOCC#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-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

The InChIKey is JCNLLNMAZYPHFJ-YAUBCJFYSA-N. The full InChI is InChI=1S/C45H59N5O9/c1-32(36(21-24-40(46)51)47-43(54)59-45(2,3)4)58-31-35-18-16-33(17-19-35)14-12-28-56-26-10-8-6-7-9-11-27-57-29-13-15-34-20-22-37-39(30-34)49(5)44(55)50(37)38-23-25-41(52)48-42(38)53/h16-20,22,30,32,36,38H,6-11,21,23-29,31H2,1-5H3,(H2,46,51)(H,47,54)(H,48,52,53)/t32-,36+,38?/m1/s1.

What are the key properties of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate has a molecular weight of 813.99 g/mol, XLogP of 5.16, 20 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-[8-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]octoxy]prop-1-ynyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate is sourced from PubChem (CID 155189342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).