tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate

C32H54N2O10 — CID 164844478

IUPACtert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
SMILESC#CCOCCOCCOCCOCCC(=O)N[C@H]([C@H]1[C@H](/C=C\C)C[C@H](OC=O)N1C(=O)OC(C)(C)C)[C@](C)(CCC)OC
InChIInChI=1S/C32H54N2O10/c1-9-12-25-23-27(43-24-35)34(30(37)44-31(4,5)6)28(25)29(32(7,38-8)14-10-2)33-26(36)13-16-40-18-20-42-22-21-41-19-17-39-15-11-3/h3,9,12,24-25,27-29H,10,13-23H2,1-2,4-8H3,(H,33,36)/b12-9-/t25-,27+,28-,29-,32+/m1/s1
InChIKeyZOSXNXFORFHJBH-ROSJQYLKSA-N
MW626.79 g/mol
LogP3.47
Rot. Bonds22

About tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 164844478) has the molecular formula C32H54N2O10 and a molecular weight of 626.79 g/mol. Its IUPAC name is tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID164844478
Molecular FormulaC32H54N2O10
Molecular Weight626.79 g/mol
Exact Mass626.38
IUPAC Nametert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
SMILESC#CCOCCOCCOCCOCCC(=O)N[C@H]([C@H]1[C@H](/C=C\C)C[C@H](OC=O)N1C(=O)OC(C)(C)C)[C@](C)(CCC)OC
InChIInChI=1S/C32H54N2O10/c1-9-12-25-23-27(43-24-35)34(30(37)44-31(4,5)6)28(25)29(32(7,38-8)14-10-2)33-26(36)13-16-40-18-20-42-22-21-41-19-17-39-15-11-3/h3,9,12,24-25,27-29H,10,13-23H2,1-2,4-8H3,(H,33,36)/b12-9-/t25-,27+,28-,29-,32+/m1/s1
InChIKeyZOSXNXFORFHJBH-ROSJQYLKSA-N
XLogP3.47
TPSA131.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate (CID 164844478) is tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate is C#CCOCCOCCOCCOCCC(=O)N[C@H]([C@H]1[C@H](/C=C\C)C[C@H](OC=O)N1C(=O)OC(C)(C)C)[C@](C)(CCC)OC.
What is the InChIKey of tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is ZOSXNXFORFHJBH-ROSJQYLKSA-N. The full InChI is InChI=1S/C32H54N2O10/c1-9-12-25-23-27(43-24-35)34(30(37)44-31(4,5)6)28(25)29(32(7,38-8)14-10-2)33-26(36)13-16-40-18-20-42-22-21-41-19-17-39-15-11-3/h3,9,12,24-25,27-29H,10,13-23H2,1-2,4-8H3,(H,33,36)/b12-9-/t25-,27+,28-,29-,32+/m1/s1.
What are the key properties of tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 626.79 g/mol, XLogP of 3.47, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,5S)-5-formyloxy-2-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164844478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).