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

C26H44N2O8 — CID 164844479

IUPAC[(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate
SMILESC#CCOCCOCCOCCOC/C=C\[C@@H]1C[C@H](OC=O)N[C@H]1C(NC(C)=O)[C@](C)(CCC)OC
InChIInChI=1S/C26H44N2O8/c1-6-10-26(4,31-5)25(27-21(3)30)24-22(19-23(28-24)36-20-29)9-8-12-33-14-16-35-18-17-34-15-13-32-11-7-2/h2,8-9,20,22-25,28H,6,10-19H2,1,3-5H3,(H,27,30)/b9-8-/t22-,23+,24-,25?,26+/m1/s1
InChIKeyJKDVYANRQKJYIF-NBUONHMJSA-N
MW512.64 g/mol
LogP1.43
Rot. Bonds21

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

[(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate (PubChem CID 164844479) has the molecular formula C26H44N2O8 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate.

Molecular Properties

Compound Name[(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate
PubChem CID164844479
Molecular FormulaC26H44N2O8
Molecular Weight512.64 g/mol
Exact Mass512.31
IUPAC Name[(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate
SMILESC#CCOCCOCCOCCOC/C=C\[C@@H]1C[C@H](OC=O)N[C@H]1C(NC(C)=O)[C@](C)(CCC)OC
InChIInChI=1S/C26H44N2O8/c1-6-10-26(4,31-5)25(27-21(3)30)24-22(19-23(28-24)36-20-29)9-8-12-33-14-16-35-18-17-34-15-13-32-11-7-2/h2,8-9,20,22-25,28H,6,10-19H2,1,3-5H3,(H,27,30)/b9-8-/t22-,23+,24-,25?,26+/m1/s1
InChIKeyJKDVYANRQKJYIF-NBUONHMJSA-N
XLogP1.43
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 51.43
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate?
The IUPAC name of [(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate (CID 164844479) is [(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate.
What is the SMILES notation for [(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate?
The canonical SMILES for [(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate is C#CCOCCOCCOCCOC/C=C\[C@@H]1C[C@H](OC=O)N[C@H]1C(NC(C)=O)[C@](C)(CCC)OC.
What is the InChIKey of [(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate?
The InChIKey is JKDVYANRQKJYIF-NBUONHMJSA-N. The full InChI is InChI=1S/C26H44N2O8/c1-6-10-26(4,31-5)25(27-21(3)30)24-22(19-23(28-24)36-20-29)9-8-12-33-14-16-35-18-17-34-15-13-32-11-7-2/h2,8-9,20,22-25,28H,6,10-19H2,1,3-5H3,(H,27,30)/b9-8-/t22-,23+,24-,25?,26+/m1/s1.
What are the key properties of [(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate?
[(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate has a molecular weight of 512.64 g/mol, XLogP of 1.43, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate is sourced from PubChem (CID 164844479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).