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

C24H40N2O8 — CID 167614306

IUPAC[(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate
SMILESC#CCOCCOOCCOCC=C[C@@H]1C[C@H](OC=O)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC
InChIInChI=1S/C24H40N2O8/c1-6-10-24(4,29-5)23(25-19(3)28)22-20(17-21(26-22)32-18-27)9-8-12-31-14-16-34-33-15-13-30-11-7-2/h2,8-9,18,20-23,26H,6,10-17H2,1,3-5H3,(H,25,28)/t20-,21+,22-,23-,24+/m1/s1
InChIKeyLNBWLQZMISDXAX-HUUMMWPTSA-N
MW484.59 g/mol
LogP1.34
Rot. Bonds19

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

[(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate (PubChem CID 167614306) has the molecular formula C24H40N2O8 and a molecular weight of 484.59 g/mol. Its IUPAC name is [(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate.

Molecular Properties

Compound Name[(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate
PubChem CID167614306
Molecular FormulaC24H40N2O8
Molecular Weight484.59 g/mol
Exact Mass484.28
IUPAC Name[(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate
SMILESC#CCOCCOOCCOCC=C[C@@H]1C[C@H](OC=O)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC
InChIInChI=1S/C24H40N2O8/c1-6-10-24(4,29-5)23(25-19(3)28)22-20(17-21(26-22)32-18-27)9-8-12-31-14-16-34-33-15-13-30-11-7-2/h2,8-9,18,20-23,26H,6,10-17H2,1,3-5H3,(H,25,28)/t20-,21+,22-,23-,24+/m1/s1
InChIKeyLNBWLQZMISDXAX-HUUMMWPTSA-N
XLogP1.34
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 51.34
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate?
The IUPAC name of [(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate (CID 167614306) is [(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate.
What is the SMILES notation for [(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate?
The canonical SMILES for [(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate is C#CCOCCOOCCOCC=C[C@@H]1C[C@H](OC=O)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC.
What is the InChIKey of [(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate?
The InChIKey is LNBWLQZMISDXAX-HUUMMWPTSA-N. The full InChI is InChI=1S/C24H40N2O8/c1-6-10-24(4,29-5)23(25-19(3)28)22-20(17-21(26-22)32-18-27)9-8-12-31-14-16-34-33-15-13-30-11-7-2/h2,8-9,18,20-23,26H,6,10-17H2,1,3-5H3,(H,25,28)/t20-,21+,22-,23-,24+/m1/s1.
What are the key properties of [(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate?
[(2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate has a molecular weight of 484.59 g/mol, XLogP of 1.34, 19 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)-1-acetamido-2-methoxy-2-methylpentyl]-4-[3-[2-(2-prop-2-ynoxyethylperoxy)ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate is sourced from PubChem (CID 167614306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).