[(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate

C27H46N2O8 — CID 159289598

IUPAC[(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate
SMILESC#CCOCCOCCOCCOCCC(=O)N[C@H]([C@@H]1N[C@@H](OC=O)C[C@H]1/C=C\C)[C@](C)(CCC)OC
InChIInChI=1S/C27H46N2O8/c1-6-9-22-20-24(37-21-30)29-25(22)26(27(4,32-5)11-7-2)28-23(31)10-13-34-15-17-36-19-18-35-16-14-33-12-8-3/h3,6,9,21-22,24-26,29H,7,10-20H2,1-2,4-5H3,(H,28,31)/b9-6-/t22-,24+,25-,26-,27+/m1/s1
InChIKeyKZYCVMFZXCJSDF-RKRRASATSA-N
MW526.67 g/mol
LogP1.82
Rot. Bonds22

About [(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate

[(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate (PubChem CID 159289598) has the molecular formula C27H46N2O8 and a molecular weight of 526.67 g/mol. Its IUPAC name is [(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate.

Molecular Properties

Compound Name[(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate
PubChem CID159289598
Molecular FormulaC27H46N2O8
Molecular Weight526.67 g/mol
Exact Mass526.33
IUPAC Name[(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate
SMILESC#CCOCCOCCOCCOCCC(=O)N[C@H]([C@@H]1N[C@@H](OC=O)C[C@H]1/C=C\C)[C@](C)(CCC)OC
InChIInChI=1S/C27H46N2O8/c1-6-9-22-20-24(37-21-30)29-25(22)26(27(4,32-5)11-7-2)28-23(31)10-13-34-15-17-36-19-18-35-16-14-33-12-8-3/h3,6,9,21-22,24-26,29H,7,10-20H2,1-2,4-5H3,(H,28,31)/b9-6-/t22-,24+,25-,26-,27+/m1/s1
InChIKeyKZYCVMFZXCJSDF-RKRRASATSA-N
XLogP1.82
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze [(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate?
The IUPAC name of [(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate (CID 159289598) is [(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate.
What is the SMILES notation for [(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate?
The canonical SMILES for [(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate is C#CCOCCOCCOCCOCCC(=O)N[C@H]([C@@H]1N[C@@H](OC=O)C[C@H]1/C=C\C)[C@](C)(CCC)OC.
What is the InChIKey of [(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate?
The InChIKey is KZYCVMFZXCJSDF-RKRRASATSA-N. The full InChI is InChI=1S/C27H46N2O8/c1-6-9-22-20-24(37-21-30)29-25(22)26(27(4,32-5)11-7-2)28-23(31)10-13-34-15-17-36-19-18-35-16-14-33-12-8-3/h3,6,9,21-22,24-26,29H,7,10-20H2,1-2,4-5H3,(H,28,31)/b9-6-/t22-,24+,25-,26-,27+/m1/s1.
What are the key properties of [(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate?
[(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate has a molecular weight of 526.67 g/mol, XLogP of 1.82, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-[(1R,2S)-2-methoxy-2-methyl-1-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl] formate is sourced from PubChem (CID 159289598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).