1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate

C29H49N5O9 — CID 59287272

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2cn(CCCCCOC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)nn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H49N5O9/c1-19(2)23(25(36)42-28(3,4)5)30-26(37)40-14-12-10-11-13-33-16-20(31-32-33)18-41-21-15-22(24(35)39-9)34(17-21)27(38)43-29(6,7)8/h16,19,21-23H,10-15,17-18H2,1-9H3,(H,30,37)/t21-,22+,23+/m1/s1
InChIKeyQUKAHHMMYOIRCN-VJBWXMMDSA-N
MW611.74 g/mol
LogP3.61
Rot. Bonds13

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 59287272) has the molecular formula C29H49N5O9 and a molecular weight of 611.74 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID59287272
Molecular FormulaC29H49N5O9
Molecular Weight611.74 g/mol
Exact Mass611.35
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2cn(CCCCCOC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)nn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H49N5O9/c1-19(2)23(25(36)42-28(3,4)5)30-26(37)40-14-12-10-11-13-33-16-20(31-32-33)18-41-21-15-22(24(35)39-9)34(17-21)27(38)43-29(6,7)8/h16,19,21-23H,10-15,17-18H2,1-9H3,(H,30,37)/t21-,22+,23+/m1/s1
InChIKeyQUKAHHMMYOIRCN-VJBWXMMDSA-N
XLogP3.61
TPSA160.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate (CID 59287272) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OCc2cn(CCCCCOC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)nn2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is QUKAHHMMYOIRCN-VJBWXMMDSA-N. The full InChI is InChI=1S/C29H49N5O9/c1-19(2)23(25(36)42-28(3,4)5)30-26(37)40-14-12-10-11-13-33-16-20(31-32-33)18-41-21-15-22(24(35)39-9)34(17-21)27(38)43-29(6,7)8/h16,19,21-23H,10-15,17-18H2,1-9H3,(H,30,37)/t21-,22+,23+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 611.74 g/mol, XLogP of 3.61, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-[5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyloxy]pentyl]triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59287272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).