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

C44H65N5O9 — CID 166013187

IUPACtert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
SMILESC[C@@H](OCc1ccc(CCCOCCCCCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)N(C)C2=O)cc1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H65N5O9/c1-31(35(20-23-39(45)50)46-42(53)58-44(2,3)4)57-30-34-17-15-32(16-18-34)13-11-27-55-25-9-7-8-10-26-56-28-12-14-33-19-21-36-38(29-33)47(5)43(54)49(36)37-22-24-40(51)48(6)41(37)52/h15-19,21,29,31,35,37H,7-14,20,22-28,30H2,1-6H3,(H2,45,50)(H,46,53)/t31-,35+,37?/m1/s1
InChIKeyUIMYMTBZHNBYOL-NQGZBYGNSA-N
MW808.03 g/mol
LogP5.88
Rot. Bonds24

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

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (PubChem CID 166013187) has the molecular formula C44H65N5O9 and a molecular weight of 808.03 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
PubChem CID166013187
Molecular FormulaC44H65N5O9
Molecular Weight808.03 g/mol
Exact Mass807.48
IUPAC Nametert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
SMILESC[C@@H](OCc1ccc(CCCOCCCCCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)N(C)C2=O)cc1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H65N5O9/c1-31(35(20-23-39(45)50)46-42(53)58-44(2,3)4)57-30-34-17-15-32(16-18-34)13-11-27-55-25-9-7-8-10-26-56-28-12-14-33-19-21-36-38(29-33)47(5)43(54)49(36)37-22-24-40(51)48(6)41(37)52/h15-19,21,29,31,35,37H,7-14,20,22-28,30H2,1-6H3,(H2,45,50)(H,46,53)/t31-,35+,37?/m1/s1
InChIKeyUIMYMTBZHNBYOL-NQGZBYGNSA-N
XLogP5.88
TPSA173.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.03
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155707534
(4S,5R)-4-[[(11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]methylamino]-5-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]hexanamide
CID 170206859
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
(2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 170208027
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
(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
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155188488
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189412
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189480
tert-butyl N-[(2R,3S)-6-amino-6-oxo-2-[[4-[3-(2-oxopropoxy)propyl]phenyl]methoxy]hexan-3-yl]carbamate
CID 155189464
(4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide
CID 166012898
7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
CID 155188553

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (CID 166013187) is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate is C[C@@H](OCc1ccc(CCCOCCCCCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)N(C)C2=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-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?
The InChIKey is UIMYMTBZHNBYOL-NQGZBYGNSA-N. The full InChI is InChI=1S/C44H65N5O9/c1-31(35(20-23-39(45)50)46-42(53)58-44(2,3)4)57-30-34-17-15-32(16-18-34)13-11-27-55-25-9-7-8-10-26-56-28-12-14-33-19-21-36-38(29-33)47(5)43(54)49(36)37-22-24-40(51)48(6)41(37)52/h15-19,21,29,31,35,37H,7-14,20,22-28,30H2,1-6H3,(H2,45,50)(H,46,53)/t31-,35+,37?/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate has a molecular weight of 808.03 g/mol, XLogP of 5.88, 24 rotatable bonds, 2 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-[6-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]hexoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate is sourced from PubChem (CID 166013187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).