tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate

C36H48F3N5O14 — CID 101099273

IUPACtert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NCC(=O)N(CC(=O)N(C)CC(=O)OC(C)(C)C)C(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C36H48F3N5O14/c1-20(45)41-30-32(56-23(4)48)31(55-22(3)47)25(19-54-21(2)46)57-33(30)40-14-26(49)44(17-27(50)42(8)18-29(52)58-35(5,6)7)28(51)16-43(34(53)36(37,38)39)15-24-12-10-9-11-13-24/h9-13,25,30-33,40H,14-19H2,1-8H3,(H,41,45)/t25-,30-,31-,32-,33-/m1/s1
InChIKeyQXUSWZPKDYMENL-AQZGVYKSSA-N
MW831.79 g/mol
LogP-0.02
Rot. Bonds16

About tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate

tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate (PubChem CID 101099273) has the molecular formula C36H48F3N5O14 and a molecular weight of 831.79 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate
PubChem CID101099273
Molecular FormulaC36H48F3N5O14
Molecular Weight831.79 g/mol
Exact Mass831.31
IUPAC Nametert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NCC(=O)N(CC(=O)N(C)CC(=O)OC(C)(C)C)C(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C36H48F3N5O14/c1-20(45)41-30-32(56-23(4)48)31(55-22(3)47)25(19-54-21(2)46)57-33(30)40-14-26(49)44(17-27(50)42(8)18-29(52)58-35(5,6)7)28(51)16-43(34(53)36(37,38)39)15-24-12-10-9-11-13-24/h9-13,25,30-33,40H,14-19H2,1-8H3,(H,41,45)/t25-,30-,31-,32-,33-/m1/s1
InChIKeyQXUSWZPKDYMENL-AQZGVYKSSA-N
XLogP-0.02
TPSA233.56 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.79
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate (CID 101099273) is tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NCC(=O)N(CC(=O)N(C)CC(=O)OC(C)(C)C)C(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate?
The InChIKey is QXUSWZPKDYMENL-AQZGVYKSSA-N. The full InChI is InChI=1S/C36H48F3N5O14/c1-20(45)41-30-32(56-23(4)48)31(55-22(3)47)25(19-54-21(2)46)57-33(30)40-14-26(49)44(17-27(50)42(8)18-29(52)58-35(5,6)7)28(51)16-43(34(53)36(37,38)39)15-24-12-10-9-11-13-24/h9-13,25,30-33,40H,14-19H2,1-8H3,(H,41,45)/t25-,30-,31-,32-,33-/m1/s1.
What are the key properties of tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate?
tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate has a molecular weight of 831.79 g/mol, XLogP of -0.02, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]acetyl]-[2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]-methylamino]acetate is sourced from PubChem (CID 101099273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).