[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate

C37H65N5O9 — CID 118606122

IUPAC[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate
SMILESCOC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCNC(=O)CNN[C@H](C=O)CC(C)C)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C37H65N5O9/c1-24(2)13-14-30-36(7,51-30)33-32(47-8)29(15-16-37(33)23-49-37)50-35(46)41-28(26(5)6)22-48-34(45)39-18-12-10-9-11-17-38-31(44)20-40-42-27(21-43)19-25(3)4/h13,21,25-30,32-33,40,42H,9-12,14-20,22-23H2,1-8H3,(H,38,44)(H,39,45)(H,41,46)/t27-,28-,29?,30+,32?,33?,36?,37-/m0/s1
InChIKeyUSNWAPLJHMLGJE-UVZBAUOSSA-N
MW723.95 g/mol
LogP3.92
Rot. Bonds23

About [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate (PubChem CID 118606122) has the molecular formula C37H65N5O9 and a molecular weight of 723.95 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate.

Molecular Properties

Compound Name[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate
PubChem CID118606122
Molecular FormulaC37H65N5O9
Molecular Weight723.95 g/mol
Exact Mass723.48
IUPAC Name[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate
SMILESCOC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCNC(=O)CNN[C@H](C=O)CC(C)C)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C37H65N5O9/c1-24(2)13-14-30-36(7,51-30)33-32(47-8)29(15-16-37(33)23-49-37)50-35(46)41-28(26(5)6)22-48-34(45)39-18-12-10-9-11-17-38-31(44)20-40-42-27(21-43)19-25(3)4/h13,21,25-30,32-33,40,42H,9-12,14-20,22-23H2,1-8H3,(H,38,44)(H,39,45)(H,41,46)/t27-,28-,29?,30+,32?,33?,36?,37-/m0/s1
InChIKeyUSNWAPLJHMLGJE-UVZBAUOSSA-N
XLogP3.92
TPSA181.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.95
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate?
The IUPAC name of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate (CID 118606122) is [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate.
What is the SMILES notation for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate?
The canonical SMILES for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate is COC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCNC(=O)CNN[C@H](C=O)CC(C)C)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate?
The InChIKey is USNWAPLJHMLGJE-UVZBAUOSSA-N. The full InChI is InChI=1S/C37H65N5O9/c1-24(2)13-14-30-36(7,51-30)33-32(47-8)29(15-16-37(33)23-49-37)50-35(46)41-28(26(5)6)22-48-34(45)39-18-12-10-9-11-17-38-31(44)20-40-42-27(21-43)19-25(3)4/h13,21,25-30,32-33,40,42H,9-12,14-20,22-23H2,1-8H3,(H,38,44)(H,39,45)(H,41,46)/t27-,28-,29?,30+,32?,33?,36?,37-/m0/s1.
What are the key properties of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate?
[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate has a molecular weight of 723.95 g/mol, XLogP of 3.92, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-[6-[[2-[2-[(2S)-4-methyl-1-oxopentan-2-yl]hydrazinyl]acetyl]amino]hexylcarbamoyloxy]butan-2-yl]carbamate is sourced from PubChem (CID 118606122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).